Molecule1 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.3590 -2.6650 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 2.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 1.5080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 0.1270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -2.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -1.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -2.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -4.35 $$$$ Molecule2 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.6820 2.9220 -0.0200 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.2620 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.0370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.1800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.1540 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -2.0840 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 0.0700 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.2780 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 2.2230 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.0870 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.1010 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -2.9010 -0.0290 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 0.0810 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -0.7430 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 3 0 0 0 0 13 14 1 0 0 0 0 M END > -3.33 $$$$ Molecule3 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.8590 -1.6980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -1.6980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 1.6980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 1.6980 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -6.98 $$$$ Molecule4 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 5.1940 0.3880 0.7000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.3870 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -0.7930 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -0.7640 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.6620 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.4260 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 1.6190 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 1.5920 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 2.5040 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 3.1480 -0.8360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.4560 -1.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.0230 -0.6690 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.2140 -1.4370 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.5680 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -2.3110 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -3.3260 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -1.8600 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.3530 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.8460 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.2610 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 1.9520 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.4020 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 1.7730 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -2.3070 -0.5900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -6.09 $$$$ Molecule5 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -6.0410 -0.3000 0.0970 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -0.2540 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 0.9400 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 0.9440 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.8610 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.2360 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -1.4290 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.3490 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -1.4380 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -2.3620 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.3030 0.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -1.2400 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.7080 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.8850 0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.3720 0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.8830 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.1100 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -0.4790 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -2.1520 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -0.9300 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.3870 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 1.9590 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 0.9190 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 2.0610 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 2.4290 -0.4660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.92 $$$$ Molecule6 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1870 -2.4170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 2.4270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 1.8770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -0.6880 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.8290 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > -4.5 $$$$ Molecule7 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.2010 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.3840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 1.4870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 1.4870 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -5.04 $$$$ Molecule8 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.7430 1.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -1.6990 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.5 $$$$ Molecule9 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5150 -1.6510 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -0.9200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.9640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -1.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -1.8070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -2.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.3100 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 1.3100 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.23 $$$$ Molecule10 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8580 -1.5080 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -2.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 1.7820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.19 $$$$ Molecule11 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.0880 -0.9910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -0.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 0.9620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 1.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.9450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -2.4200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 1.8650 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2.7 $$$$ Molecule12 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 4.2880 -0.8550 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 1.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.8670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 0.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -1.8310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -2.6580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -4.4 $$$$ Molecule13 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.9770 -1.4690 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 1.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -1.8430 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 3.3120 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > -5.6 $$$$ Molecule14 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8750 -1.5910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 1.3180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.5910 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.54 $$$$ Molecule15 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.5190 0.9970 -0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 0.1830 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.9850 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 2.0620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 0.3880 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -1.0150 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.4810 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.8160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -2.8930 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -1.2190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.8410 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 1.2530 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 2.1890 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.4720 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.7350 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -3.52 $$$$ Molecule16 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.9150 1.5020 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 2.4240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -1.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -1.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 1.6080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.21 $$$$ Molecule17 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.0160 1.2410 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 0.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.5040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.8910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.6160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2.67 $$$$ Molecule18 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.3200 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -4.07 $$$$ Molecule19 junmei 3D 58 62 0 0 1 0 0 0 0 0 1 V2000 10.4150 1.0130 -0.1280 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.5260 0.7320 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 1.7310 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0200 2.6580 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 1.5240 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 2.2930 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 0.3170 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -0.6790 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2800 -1.5980 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 -0.4740 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6960 -1.2440 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 0.1080 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.1890 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 2.1870 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 0.9820 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 1.8240 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.3100 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.3900 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -2.3840 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -1.1840 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -2.0300 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -0.5310 0.4500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4170 0.3730 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -1.5740 1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -1.3300 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.8130 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -1.6690 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.0510 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -0.9970 -0.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3630 -0.9920 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.2080 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 1.3210 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 2.4310 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 2.3270 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 3.3970 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 3.3190 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 4.5710 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 5.3910 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 4.6770 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 5.5800 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 3.6110 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 3.7120 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 1.2340 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 0.1900 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -0.7510 1.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 1.3820 -2.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.0650 -2.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -2.3270 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -2.4680 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -1.6410 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 -3.6810 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 -3.7700 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -4.7800 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -5.7130 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -4.6690 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -5.5220 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -3.4560 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -3.4230 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 44 1 0 0 0 0 32 33 1 0 0 0 0 32 46 1 0 0 0 0 33 41 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 57 2 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 M END > -4.45 $$$$ Molecule20 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.9530 0.0000 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 1.2180 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 1.2180 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 2.1570 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.0000 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 -1.2170 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -2.1560 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -1.2170 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -2.1560 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -0.0290 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.8990 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 -0.8730 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -3.19 $$$$ Molecule21 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.3070 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -3.63 $$$$ Molecule22 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 3.6310 -5.0990 0.4720 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -3.6010 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -2.5140 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -2.5200 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -1.4150 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.6120 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -1.3870 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.4920 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.5070 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -3.5910 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -4.4280 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.2260 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 0.1400 -1.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 0.9590 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -0.6660 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -1.4800 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.8070 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -1.8670 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.5000 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -1.4270 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -0.5840 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -0.2250 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.1960 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.4720 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -1.9520 0.6670 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 1.0070 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.2600 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 1.7830 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 3.0410 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 2.9390 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 4.0630 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 5.0350 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 4.1540 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 3.7560 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 3.5340 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 3.6490 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 4.4940 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 2.8110 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.93 $$$$ Molecule23 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 4.6640 0.3210 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -0.0420 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 0.9940 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 1.9980 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.7270 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 1.5290 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.5750 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.6180 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -2.6300 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -1.3530 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -2.1610 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -0.9060 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.8930 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -0.1180 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -0.6290 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 1.3250 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 1.4590 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 1.5600 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 2.0090 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.08 $$$$ Molecule24 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -3.5210 -0.0690 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.09 $$$$ Molecule25 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.2510 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > -2.55 $$$$ Molecule26 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.2620 0.0000 0.1440 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.0000 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.0000 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2570 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.1450 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2860 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 1.2560 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 1.2830 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 2.1400 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.0000 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.0000 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 0.0000 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 -1.2560 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -2.1400 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -1.2830 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -1.2570 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -1.2860 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 -2.1450 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -2.3 $$$$ Molecule27 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.8530 2.2150 -0.3120 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.7910 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -0.4890 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.4810 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.4150 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.1540 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.0220 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 1.0570 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 2.1750 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.1290 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 1.2210 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 1.9500 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 1.3490 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 2.1940 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.3680 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.4660 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.7490 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -1.5120 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -0.8740 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -1.7380 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -0.8240 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -1.6670 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5130 -0.9920 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.12 $$$$ Molecule28 junmei 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 3.2780 -2.4330 -0.1130 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.8290 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 0.4010 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 1.5180 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 2.4340 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.4690 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.2110 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -0.9570 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.0550 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 0.1320 0.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8920 1.1360 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -0.4850 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.5480 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 0.0200 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.3180 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -0.7000 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -0.8770 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 0.7370 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -0.5800 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.3720 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.6590 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.2040 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.5200 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.5740 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 0.1260 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 0.1060 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.6350 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.52 $$$$ Molecule29 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 1.1540 -1.1510 1.0520 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.0920 1.1860 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.1480 -1.1270 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -1.0880 -1.1110 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 M END > -3.14 $$$$ Molecule30 junmei 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 -2.0310 -3.3630 0.1300 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -1.5010 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -0.9340 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 0.0040 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.4530 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.7370 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.4400 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.0670 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -0.1910 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -0.9340 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.9130 -1.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -2.4170 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -2.2240 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.4760 0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -1.6620 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -0.4650 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.1830 2.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -3.1180 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.6790 -1.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.3530 0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 1.8590 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 1.9330 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 3.0160 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 1.5610 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.6960 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.6570 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 2.3150 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.9750 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 1.8630 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.7620 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 2.9260 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.3380 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 20 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.65 $$$$ Molecule31 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 -2.4930 -0.0020 1.7600 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.0010 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -1.2420 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -1.1760 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.2540 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -2.5840 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -2.7380 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -3.3890 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -2.6300 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 1.2430 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 1.2560 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.1780 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 2.5830 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 2.7360 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 2.6290 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 3.3900 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.0020 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.0040 2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.0000 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 0.0030 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -0.0010 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.0040 1.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 0.0020 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.0050 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.0010 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.68 $$$$ Molecule32 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 -6.7910 1.6330 -0.4200 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.9090 -0.2780 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9490 -1.0640 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -2.0300 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 -0.5340 0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7720 -0.0230 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -1.3530 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -0.0310 -0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8900 -0.1140 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.1490 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 2.0910 0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.1460 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 2.0870 0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9680 3.0990 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 1.9310 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 0.6540 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -0.2240 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 0.5130 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.6510 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 1.5530 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 2.9260 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 3.7990 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 3.0670 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 4.0530 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -0.7440 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -0.8060 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.1210 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -1.2700 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 -1.2290 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6230 -1.4550 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 -1.0470 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6390 -1.1280 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -0.7690 1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.6440 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -0.6620 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -0.4730 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 1.8650 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 1.6590 3.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -1.3700 1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -2.2740 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -1.3780 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.5070 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -2.5930 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -3.4430 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -2.4380 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -2.8170 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4820 -1.0550 -1.2790 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 7 39 1 0 0 0 0 7 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 35 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 3 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > -8.4 $$$$ Molecule33 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -4.2800 0.5240 -0.9560 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.1520 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -0.7060 -1.7190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -1.5510 0.7720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 0.9510 0.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5350 1.7480 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 1.7620 1.8240 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 0.4870 1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 0.2860 0.5170 P 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.4710 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -1.1970 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.3420 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -2.3070 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.3970 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -3.2300 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.3630 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.5350 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.8580 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.5990 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 2.2970 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.28 $$$$ Molecule34 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.5840 0.9240 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8250 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 0.9240 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > -1.17 $$$$ Molecule35 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7500 -1.3720 0.1430 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.1610 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 1.0720 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 0.1390 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.1610 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.0720 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.1390 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -1.3720 -0.1430 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -1.68 $$$$ Molecule36 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8460 0.7900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.9590 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -0.9590 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1800 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1810 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.9580 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.9590 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 0.7900 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > -2.08 $$$$ Molecule37 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -4.4740 -0.9300 0.0610 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.4260 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.2990 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 0.0500 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.8560 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.2270 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.6850 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -0.2480 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -1.0230 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.1860 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -0.9190 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -1.4560 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -1.6620 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.0470 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 0.7220 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -0.5340 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.8940 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.5660 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.5080 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 0.0850 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.4970 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.7890 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -0.8470 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.6360 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.2790 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -1.3080 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -5.06 $$$$ Molecule38 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -4.0980 0.6550 -0.2580 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -0.7490 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -0.7780 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -1.7040 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -0.5530 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -1.4200 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -0.5300 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 0.7210 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 0.7300 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 1.5960 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.8650 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 1.7790 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 0.9860 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.3160 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.0870 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.2090 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.6270 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -1.4740 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.9150 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 0.5470 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.2300 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 0.8710 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 1.3810 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.43 $$$$ Molecule39 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.6480 -0.6650 -0.0810 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 0.4870 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 1.4000 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -0.0090 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.8670 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.3580 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 1.5930 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.3080 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.9710 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 0.0900 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -1.1480 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.6610 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.9110 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.3510 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.3880 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.0480 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 0.3460 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -0.3810 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 0.8040 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 1.1250 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.81 $$$$ Molecule40 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 3.9620 0.3070 -0.1790 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.4440 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 1.3930 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.4200 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -0.7250 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.6600 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.6760 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -0.7360 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -0.7490 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -1.6500 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 0.4660 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 0.5150 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.3890 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.3370 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.5690 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.2920 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 1.2010 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -3.07 $$$$ Molecule41 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.4540 -0.4800 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 1.1890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 1.1910 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.3760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.0070 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.0080 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.0680 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.0680 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 0.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.1230 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.1250 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.37 $$$$ Molecule42 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.8480 -0.7470 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.9730 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.9730 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.1890 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.1890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.9270 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.9270 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -0.7560 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > -1.85 $$$$ Molecule43 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.3810 -0.7110 0.1730 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 0.6600 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.6240 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.6890 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.3990 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 0.2790 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 1.2680 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.8310 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.9140 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -1.7390 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -0.7230 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.73 $$$$ Molecule44 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.8980 0.6750 -0.2720 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.8330 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.7160 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.9920 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.6480 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.2080 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -1.6450 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.1600 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 0.1700 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -0.5100 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -0.4610 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.5530 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.0030 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.6220 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.6860 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.1640 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 2.0870 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.89 $$$$ Molecule45 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.8140 1.2860 -0.1250 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -0.1970 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -1.1300 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -0.1970 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.0950 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.9740 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -0.0570 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.3630 0.1630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -1.32 $$$$ Molecule46 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1960 -0.3340 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.1900 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.1900 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.0940 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.0950 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -1.09 $$$$ Molecule47 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.2800 -0.7040 0.1460 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 0.6050 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 1.5590 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.7350 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.1570 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.5360 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.7390 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -1.1280 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -1.0210 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -1.5 $$$$ Molecule48 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.9200 0.0160 0.2390 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.7240 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.7810 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -0.6370 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -0.0090 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -0.0060 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.4380 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 1.8870 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 2.0340 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.4550 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.7780 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.2910 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.8040 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -1.7990 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.43 $$$$ Molecule49 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.6020 -0.8660 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.8050 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.8050 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -0.9210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > -0.89 $$$$ Molecule50 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.7700 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.5720 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.4530 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 1.0250 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 M END > -0.79 $$$$ Molecule51 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.3130 1.2730 -0.4770 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 0.5000 -0.4770 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.7740 -0.4770 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > -1.91 $$$$ Molecule52 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.5840 0.8980 -0.4630 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0340 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0640 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 0.8970 -0.4630 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6960 -0.4810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > -1.9 $$$$ Molecule53 junmei 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -1.5760 1.6990 -0.3600 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.5330 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2620 0.9960 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -0.8290 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 -1.4660 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.6670 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -1.7640 -0.7880 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 0.4640 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.0010 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.4770 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.4450 -0.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > -2.38 $$$$ Molecule54 junmei 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 2.1120 -1.0400 -0.1080 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.2110 -0.4280 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1990 -0.2070 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.0440 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -2.0880 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -0.9790 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -0.4420 -0.2290 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.2360 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.7540 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.2500 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 1.7710 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -2.15 $$$$ Molecule55 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.3040 0.0000 -0.0910 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 0.0000 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 0.0000 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -1.2580 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -2.1470 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.2630 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.2800 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.2580 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 1.2630 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 2.1470 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.2800 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.59 $$$$ Molecule56 junmei 3D 8 7 0 0 1 0 0 0 0 0 1 V2000 1.7470 1.4150 0.2420 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.0830 -0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6270 -0.1000 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -1.6020 0.2460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 0.0600 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -0.9840 -0.2200 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.2110 -0.2580 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 0.0830 1.5550 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > -1.71 $$$$ Molecule57 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.8110 0.0000 0.4510 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.0000 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.0000 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -1.4540 0.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 1.4540 0.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > -1.54 $$$$ Molecule58 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.3150 -0.0930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.0930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -1.32 $$$$ Molecule59 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.3150 -0.0930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.0930 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -1.32 $$$$ Molecule60 junmei 2D 36 42 0 0 0 0 0 0 0 0 1 V2000 -1.3710 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 1.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 2.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 4.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 4.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -2.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -3.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -4.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -3.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -4.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -2.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -3.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -4.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -2.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 0.1180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 27 1 0 0 0 0 2 3 2 0 0 0 0 3 22 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 7 35 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > -9.33 $$$$ Molecule61 junmei 3D 34 39 0 0 0 0 0 0 0 0 1 V2000 0.7040 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -1.5360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.9610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 3.0860 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 4.3040 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 3.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 4.3040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 2.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 2.1530 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 3.0860 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 0.9420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 0.9610 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -0.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -2.7070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -3.6330 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -2.7370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -3.7160 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.4840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -2.7070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -3.6320 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -2.7370 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -3.7160 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 12 2 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 27 2 0 0 0 0 4 5 1 0 0 0 0 5 33 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > -9.03 $$$$ Molecule62 junmei 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 -0.9060 0.7060 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.7060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.4200 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.7050 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 0.7060 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 1.4200 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 2.8320 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 3.4320 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 3.5190 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 4.5980 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 2.8090 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 3.3500 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.4050 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 0.7000 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 1.2300 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -0.7010 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 -1.2310 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.4050 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.8100 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -3.3510 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -3.5200 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -4.5980 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -2.8320 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -3.4310 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 1.3700 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 2.4060 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.6810 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 1.2030 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.6810 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -1.2020 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.3690 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -2.4060 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 13 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 23 2 0 0 0 0 4 31 2 0 0 0 0 4 5 1 0 0 0 0 5 25 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -7.8 $$$$ Molecule63 junmei 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 0.3500 0.2480 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -0.0300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -1.3640 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -2.4130 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -3.4390 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 -2.1410 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -2.9930 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.8100 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -0.5070 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.8460 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 1.8830 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 2.9130 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.5900 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.6390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 3.6690 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 2.3590 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 3.1750 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.0260 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 0.7440 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 1.5460 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -0.5880 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.8020 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 -1.6410 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -2.6620 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 1.1730 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 2.2050 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.1620 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7910 0.4160 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -1.1790 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 -1.9570 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -1.5120 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -2.5560 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 31 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 29 31 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -8.19 $$$$ Molecule64 junmei 2D 26 29 0 0 0 0 0 0 0 0 1 V2000 -0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 3.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -3.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -2.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -3.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 20 2 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > -6.19 $$$$ Molecule65 junmei 3D 36 40 0 0 0 0 0 0 0 0 1 V2000 -0.7070 -0.7770 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.7770 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.4420 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.4260 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 -0.7850 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -1.9680 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -2.8900 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -1.9670 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -2.8950 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -0.8190 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -1.7390 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6790 0.3440 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 0.3170 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.5370 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 2.4260 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 1.5760 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 2.5030 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.6530 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 2.6160 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.6530 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 2.6160 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.4420 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 0.4260 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 -0.7850 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -1.9680 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -2.8900 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -1.9670 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -2.8950 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -0.8190 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -1.7390 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 0.3440 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7580 0.3170 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 1.5370 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 2.4260 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 1.5760 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 2.5030 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 22 1 0 0 0 0 1 27 1 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 35 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > -7.87 $$$$ Molecule66 junmei 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 1.0400 1.1480 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 0.2630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.6800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -2.7450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -0.7630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 0.5670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 1.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 2.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 3.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 3.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 4.3880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 2.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.3220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.9250 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -2.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -3.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -2.8310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.6660 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 -0.5730 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.4810 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -3.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -1.5440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 -2.2300 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5730 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 0.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 1.7940 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 31 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > -8.23 $$$$ Molecule67 junmei 3D 36 40 0 0 0 0 0 0 0 0 1 V2000 1.4170 0.1670 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 0.3010 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -0.8540 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -2.1250 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -3.0090 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.2610 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -3.2490 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.1230 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -1.2850 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -2.2890 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.1670 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.3010 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.8540 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 2.1250 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 3.0090 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 2.2610 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 3.2490 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 1.1230 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 1.2850 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 2.2890 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 0.7440 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.6220 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -0.5080 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7350 -0.5900 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -1.6510 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 -2.6120 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -1.5490 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.4520 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -0.7440 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -1.6230 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 0.5080 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.5900 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 1.6510 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 2.6110 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 1.5490 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 2.4530 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 19 1 0 0 0 0 2 35 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > -8.66 $$$$ Molecule68 junmei 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 -0.7130 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.8920 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.1060 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 3.0490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 2.1060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 3.0490 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.8920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 0.9240 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.8670 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -0.2700 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -0.2420 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -1.5000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -2.4210 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.5400 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -2.5210 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 0.9240 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 1.8670 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.2700 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -0.2420 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -1.5000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -2.4210 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -1.5400 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -2.5210 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > -5.26 $$$$ Molecule69 junmei 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 -1.7830 0.0810 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.5530 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 1.9470 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 2.3710 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 2.7920 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 3.8600 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 2.2600 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 2.9360 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.8590 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.0040 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.2230 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.9130 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.2210 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -3.0790 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -2.4240 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -3.4210 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -1.2890 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -1.2270 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.2220 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -3.2730 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -1.7890 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -2.5230 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 -0.0930 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -0.7430 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.5980 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.5410 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.6680 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.6550 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 2.6350 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.4940 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 2.3520 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 2 0 0 0 0 1 2 1 0 0 0 0 2 23 2 0 0 0 0 2 3 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 31 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 27 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 29 31 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -8 $$$$ Molecule70 junmei 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 1.4090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 1.2050 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 1.2110 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 2.4110 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 3.3330 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 2.4220 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 3.3690 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.2270 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.2270 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -1.2050 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -1.2110 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -2.4110 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -3.3330 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -2.4220 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -3.3690 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.2270 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.2270 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -2.4220 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -3.3690 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -2.4110 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -3.3330 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -1.2050 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -1.2120 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 1.2050 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 1.2110 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.4110 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 3.3330 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 2.4220 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 3.3690 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 25 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 31 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 27 2 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > -8.8 $$$$ Molecule71 junmei 2D 32 36 0 0 0 0 0 0 0 0 1 V2000 -2.0100 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 -3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 -1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 31 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 26 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 24 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > -8.49 $$$$ Molecule72 junmei 2D 26 29 0 0 0 0 0 0 0 0 1 V2000 -0.8760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 2.5090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 2.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 2.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 3.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -6 $$$$ Molecule73 junmei 3D 30 33 0 0 0 0 0 0 0 0 1 V2000 -1.4160 0.0060 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.2240 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.2350 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.0160 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.2110 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.2210 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 2.4570 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 2.5200 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 3.6680 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 4.6070 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 3.6580 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 4.5880 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 2.4370 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 2.4840 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -0.0430 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 0.8510 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2560 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -1.2620 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -2.4550 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -3.3850 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -2.4410 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -3.3790 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -2.4180 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -3.3640 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -2.4110 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -3.3330 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.2010 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -1.1910 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 0.0010 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 0.9040 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 2 0 0 0 0 1 29 1 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > -6.74 $$$$ Molecule74 junmei 3D 30 33 0 0 0 0 0 0 0 0 1 V2000 -0.4320 -0.5640 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.5640 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 0.3770 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -0.9260 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -2.0270 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -3.0220 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.8510 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -2.7320 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -1.1310 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 -2.1240 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.0480 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -0.2070 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 1.2400 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 2.0710 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 1.4510 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 2.4480 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.8510 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 2.7310 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 2.0270 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 3.0220 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.9260 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.3770 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -1.4510 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -2.4480 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -1.2400 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -2.0700 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 0.0480 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 0.2070 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 1.1310 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 2.1240 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 2 0 0 0 0 1 7 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 29 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > -8.06 $$$$ Molecule75 junmei 2D 30 33 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 7 2 0 0 0 0 2 3 2 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 29 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > -8.6 $$$$ Molecule76 junmei 2D 24 26 0 0 0 0 0 0 0 0 1 V2000 -1.2200 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -6.35 $$$$ Molecule77 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -3.6 $$$$ Molecule78 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 1.0170 -0.0660 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 -0.9460 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -1.9110 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.1060 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.1260 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3850 -0.2080 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.2960 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 2.0460 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.4340 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.3420 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 2.1220 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 1.5450 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -0.5500 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 0.0880 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.4590 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -1.5850 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5910 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.6490 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5860 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.0770 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -0.0460 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.5740 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -1.0590 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 0.3640 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 17 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.48 $$$$ Molecule79 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 1.4230 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.1220 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -1.9810 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.1210 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -1.9810 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.1230 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.9820 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.1220 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.9820 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -1.1960 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -2.1240 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 -1.1960 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 -2.1160 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 -0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 1.1950 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 2.1140 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 1.1970 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 2.1250 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 1.1960 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.1250 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 1.1950 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 2.1150 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 -0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -1.1960 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -2.1150 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -1.1960 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.1250 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > -7.11 $$$$ Molecule80 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.1660 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -2.0660 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -1.1660 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -2.0620 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 1.1660 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 2.0620 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.1670 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 2.0670 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.1670 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 2.0670 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 1.1660 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 2.0620 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.1660 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -2.0620 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.1660 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -2.0660 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -4.31 $$$$ Molecule81 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.4340 -0.2410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.3230 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -2.3430 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.0960 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -1.9330 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.2160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 0.3900 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 1.3010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 2.3110 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.0790 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.9470 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -0.5440 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -1.4820 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.3520 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.0560 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 1.3080 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.82 $$$$ Molecule82 junmei 3D 29 32 0 0 0 0 0 0 0 0 1 V2000 -0.6770 -1.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -2.1880 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -2.1870 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 2.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 2.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 2.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 -0.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 -0.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 1.4740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 1.9460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -0.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 -0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -2.3490 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 11 2 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > -6.68 $$$$ Molecule83 junmei 3D 29 32 0 0 0 0 0 0 0 0 1 V2000 -1.4350 -1.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.5620 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -2.5620 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -2.6880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -2.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -0.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 1.9090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 1.6350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 2.6960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -0.8860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -1.8370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 0.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6370 0.2940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 1.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 2.4800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 2.5450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > -8.04 $$$$ Molecule84 junmei 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 0.1470 -1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.1380 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -2.1380 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 2.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 2.9690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 1.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 2.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 0.7470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 0.7330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -1.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -2.3630 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 -1.6580 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -2.3610 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 0.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -2.2590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -0.2580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -0.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > -5.22 $$$$ Molecule85 junmei 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4580 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4570 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.8800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.4090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -2.5310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -2.1030 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 0.0510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 0.2340 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -0.4090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 0.8800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 2.1520 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 0.0510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 0.2340 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.5180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -2.5310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -4.91 $$$$ Molecule86 junmei 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 -3.5430 0.0000 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 0.0000 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.0020 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -1.2380 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -2.1210 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -1.2940 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.2240 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.0000 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.0000 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.2240 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 2.4390 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 3.3780 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 2.4390 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 3.3790 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 1.2240 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.2390 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.2980 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 2.1200 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 1.2380 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 2.1210 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 1.2950 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.0000 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 0.0010 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 0.0000 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -1.2390 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.2980 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.1200 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.2240 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -2.4400 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -3.3790 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.4390 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -3.3790 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 31 2 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > -5.96 $$$$ Molecule87 junmei 3D 37 41 0 0 0 0 0 0 0 0 1 V2000 -2.6980 -2.3080 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -2.9120 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -2.8950 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -1.7100 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 -1.9890 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 -2.0190 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -0.2410 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 0.0180 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 1.3070 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 1.4490 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 2.4500 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 0.2940 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 0.3860 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.8000 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -0.7360 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -1.6440 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 0.5040 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.6820 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 2.6380 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 1.6250 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.5650 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 0.5660 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 1.5160 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -0.2450 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 0.4700 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -2.0590 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -2.9640 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -2.1560 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -3.1340 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -0.9930 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.1040 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 2.3990 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 3.4130 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 2.1570 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 2.9880 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 0.8340 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 0.6490 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 36 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > -7.92 $$$$ Molecule88 junmei 3D 37 41 0 0 0 0 0 0 0 0 1 V2000 -1.5240 2.3620 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 2.9440 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 2.9570 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 1.8240 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 2.1540 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 2.1300 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 0.3460 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 0.0330 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -1.2770 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.4760 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -2.4930 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.3560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.5050 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.6500 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.9330 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 2.8130 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 2.0860 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 3.0810 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.9550 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.1230 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 0.5310 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.4110 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 -0.7340 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -0.8220 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -1.8830 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -2.8580 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.7730 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -2.6950 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -2.3310 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -3.3600 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -2.0340 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -2.8430 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -0.6910 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 -0.3640 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 0.1910 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 0.2460 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 -1.2750 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 33 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 29 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 27 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -7.92 $$$$ Molecule89 junmei 3D 34 38 0 0 0 0 0 0 0 0 1 V2000 -2.0640 2.3120 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.8960 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 2.9100 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 1.7540 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 2.0760 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 2.0500 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 0.2790 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.0160 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -1.3190 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.4990 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -2.5120 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.3680 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -0.4970 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.6690 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.9440 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 2.8330 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 2.0780 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 3.0670 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.9360 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.0850 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 0.5690 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 1.4580 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0140 -0.6880 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 -0.7610 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -1.8470 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -2.8150 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -1.7560 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.6850 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -2.3870 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -3.4110 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -2.1070 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -2.9190 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -0.7710 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -0.5570 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 33 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 2 0 0 0 0 9 29 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 2 0 0 0 0 13 27 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > -7.85 $$$$ Molecule90 junmei 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.7790 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -2.6740 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.6740 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.6740 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -2.6740 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 3.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 3.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.8150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 21 2 0 0 0 0 7 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.63 $$$$ Molecule91 junmei 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.2390 -0.0010 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 0.0000 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.0050 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 1.2300 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 2.0000 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.6310 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 0.6810 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.6820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.4040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -2.4840 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -0.7040 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -1.2460 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.7040 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 1.2450 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 1.4030 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.4830 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.2300 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -1.6090 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -2.0150 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.04 $$$$ Molecule92 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 2.1530 0.6780 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 1.2310 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.5280 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -0.6780 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -1.2310 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -0.5280 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.4720 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.7780 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -2.3710 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.7050 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.7050 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 1.4040 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.4840 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.7020 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 1.2420 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.7020 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -1.2420 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -1.4040 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -2.4840 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 1.4720 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.7790 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 2.3700 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 20 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.37 $$$$ Molecule93 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.3000 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -0.0290 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.0290 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.8460 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.8470 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.7490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -1.1120 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -1.1130 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.1590 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.1590 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.8290 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 1.8290 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.64 $$$$ Molecule94 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.1570 0.8740 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 1.4900 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.8930 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 1.4390 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.4710 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 2.4530 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 0.5650 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 0.5780 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 0.9630 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -0.8740 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -1.4900 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -0.8930 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.4390 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -1.4710 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -2.4530 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -0.5650 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -0.5780 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -0.9630 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.1 $$$$ Molecule95 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -0.9470 -1.2220 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -2.0900 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -1.1130 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.4860 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -1.2290 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -2.5550 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.7560 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.9460 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.1690 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 0.7560 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 1.1680 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.9460 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 1.4860 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 1.2300 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 2.5550 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.2220 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 2.0900 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.1130 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.2840 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.2840 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -3.52 $$$$ Molecule96 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.8230 -0.7640 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.3970 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -0.6650 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.6240 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.5420 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 1.0700 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 1.5900 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 1.4340 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 2.5910 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.5900 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.5910 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.4330 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.6240 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.5420 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 1.0710 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.7640 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -1.3960 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.6640 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -1.4780 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -2.5130 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -1.0340 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -1.4780 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -2.5130 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -1.0350 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 22 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > -4.15 $$$$ Molecule97 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.1990 -1.1250 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.9810 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -2.0370 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.0700 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.0250 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 0.1070 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.3500 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.1940 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 1.5240 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 1.2550 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 2.1660 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.0690 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -1.2530 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.0040 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -1.5790 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.0670 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.7150 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.4300 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.9440 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.27 $$$$ Molecule98 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.6820 1.0780 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.0300 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 1.9920 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.0800 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 1.0310 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.9950 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -0.1280 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.2230 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 0.0250 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -1.4100 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -2.3570 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.4120 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -2.3600 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -0.1320 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.2290 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 0.0200 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.59 $$$$ Molecule99 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 1.5740 0.0070 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 0.3780 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -0.3570 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.1550 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.0240 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -0.9380 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -1.4960 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -1.4280 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.5320 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.6520 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -1.0980 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.6420 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 1.0550 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.4980 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 1.4400 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 2.5290 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 1.1600 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 2.0340 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.9380 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.18 $$$$ Molecule100 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1090 0.0020 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.0000 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.0080 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.2030 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -2.0100 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.5580 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.6540 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -1.1970 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.6550 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 1.1970 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 1.2020 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 1.5320 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 2.0260 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.1 $$$$ Molecule101 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0010 1.4390 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.4110 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.5900 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.6760 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.2120 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.6770 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.2140 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.4390 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.5900 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -2.4110 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.6760 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.2120 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.6770 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.2140 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > -1.97 $$$$ Molecule102 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0010 -1.3880 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.4770 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.1090 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.8710 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.5170 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.4130 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.6600 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.4860 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 2.3110 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 1.4870 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 2.3120 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.4150 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.6630 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.8700 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.5150 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.15 $$$$ Molecule103 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.0010 -1.3880 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.4770 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.1090 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -0.8710 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.5170 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.4130 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.6600 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.4860 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 2.3110 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 1.4870 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 2.3120 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.4150 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.6630 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.8700 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.5150 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.15 $$$$ Molecule104 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -1.4460 0.0130 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 0.1840 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.1640 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.0810 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 2.1390 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 0.9140 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.3360 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.3590 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.6100 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -0.8710 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 -1.0000 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -1.1780 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -2.0070 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.5130 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.1600 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.0760 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.6830 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.2160 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 0.7490 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.9740 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -0.5830 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.6930 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.5380 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.4860 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.5480 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 1.4550 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 0.1380 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 0.0930 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.9040 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -0.8260 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -6.08 $$$$ Molecule105 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -0.4390 -0.0020 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -0.0030 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.1860 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.1170 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -1.2960 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.7670 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -1.1270 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.1660 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 0.7680 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 1.1700 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 1.1270 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 1.1860 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.2980 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.1150 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -0.0030 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.8890 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.8780 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 0.0040 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.8980 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -0.8810 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.0010 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 0.8840 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.8960 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 0.0050 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.74 $$$$ Molecule106 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 0.6960 -0.0070 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.0280 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 1.1900 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 2.0980 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 1.3470 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.7620 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 1.1600 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 1.1180 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.7710 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -1.2110 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -1.0900 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -1.1830 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -1.2660 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -2.1220 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 0.0000 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.8940 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 0.8820 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.0170 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -3.3 $$$$ Molecule107 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 0.4930 -0.2540 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -0.2170 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 1.0940 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.0830 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.9010 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 1.3740 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 2.3200 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.4480 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.2540 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.4570 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.2110 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -1.0860 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -1.0600 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -1.8810 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -1.3700 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -2.3210 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -1.4470 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.5850 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.5790 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.5850 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 0.3870 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.3810 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.4440 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 0.0290 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.25 $$$$ Molecule108 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 0.9550 0.0000 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 0.0000 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 1.2560 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 1.2850 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 2.1440 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.2550 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.1400 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 1.2820 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 0.0000 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 0.0000 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 0.0000 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -1.2550 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.2820 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -2.1400 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -1.2560 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -2.1440 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -1.2850 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.0000 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.8870 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.8870 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 0.0000 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.85 $$$$ Molecule109 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.4360 0.0000 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.0000 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 1.2550 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 1.2840 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 2.1430 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.2550 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.2840 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.1430 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.0000 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.0000 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -1.2550 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.1430 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -1.2840 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.2550 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -2.1430 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -1.2840 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.0000 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 0.0010 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 0.8870 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -0.8880 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.0000 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.8870 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 0.0000 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.8870 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.47 $$$$ Molecule110 junmei 3D 26 26 0 0 1 0 0 0 0 0 1 V2000 -0.8980 0.1370 -0.9880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5880 0.1190 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -1.2050 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -1.3280 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -2.0310 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -1.2600 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -1.3570 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -2.1380 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.0150 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 1.1320 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.9930 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 1.2520 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 2.2370 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 1.1630 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.0320 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 0.7720 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.9860 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.1040 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.3210 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.1320 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 1.1780 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.6950 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.5540 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -1.3920 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 0.0070 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.9420 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4 $$$$ Molecule111 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.0540 0.7660 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.1340 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -0.7660 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.1340 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.1980 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.8960 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -2.2840 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.5560 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -0.8400 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.9120 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 0.9680 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 1.4070 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 1.3260 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 1.3950 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 1.0980 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 2.4820 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -1.3950 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.0980 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -2.4820 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.9680 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.4070 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.3260 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.5570 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.8400 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 0.9120 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 1.1980 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.8960 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 2.2840 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > -5.19 $$$$ Molecule112 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 0.7150 0.8750 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8100 1.7120 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.8710 -0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8190 1.7080 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.4190 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.4440 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.4270 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.6760 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -2.5570 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -1.7290 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.6720 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -2.5520 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.7220 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -0.4140 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.4410 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.4160 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.1080 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 2.0660 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 1.1350 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 0.3240 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 1.1160 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 2.0740 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 1.1480 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.3320 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.27 $$$$ Molecule113 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.2050 -1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 1.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 1.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 0.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.64 $$$$ Molecule114 junmei 2D 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.6630 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -3.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -2.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -3.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 1.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.9520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 1.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 2.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 1.0520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 1.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -3.96 $$$$ Molecule115 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -1.5700 0.0000 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 0.0000 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -0.8770 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 0.8780 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 0.0000 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.2170 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 2.1570 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 1.2170 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 2.1520 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.0000 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 0.0000 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -1.2170 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -2.1530 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.2170 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -2.1570 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.2530 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -1.2480 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -1.2770 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -2.1500 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 0.0010 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 0.0010 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 0.8890 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -0.8860 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.2520 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.2450 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 2.1490 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 1.2750 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.15 $$$$ Molecule116 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -0.9370 -0.0290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -1.2410 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -1.2410 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.0590 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.0590 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.8850 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 0.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.8850 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.8190 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 1.1170 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.7200 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 0.2410 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.8200 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.7220 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 1.1190 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.2440 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -1.2060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -0.8380 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -1.8220 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -1.8210 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.36 $$$$ Molecule117 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -1.7610 0.0020 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -0.4680 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -0.5220 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -1.4720 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.4260 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.4520 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 0.3960 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.0000 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -0.0020 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 1.0180 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 1.0440 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 0.7410 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 2.0100 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -1.3960 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.6150 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -1.4390 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -2.1540 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -1.0420 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -0.7470 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.1320 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -2.0140 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.1050 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 0.3250 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 -0.8370 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.9050 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 1.3550 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 1.5950 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.1530 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 1.3110 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 22 1 0 0 0 0 1 18 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -5.05 $$$$ Molecule118 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -0.4080 -0.4320 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 -0.5870 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -0.0720 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -1.6450 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.0960 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -0.7210 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.1740 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 0.9390 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 0.9160 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 0.9650 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.9520 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 2.1770 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 2.2530 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 3.0490 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 2.1770 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -1.5260 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -1.4280 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.4410 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -2.5150 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.6540 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.6300 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.1130 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.6210 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.23 $$$$ Molecule119 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -0.9360 -0.3030 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 0.9670 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 0.8090 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 1.8010 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.3910 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 1.5730 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 2.3140 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.6290 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -1.5000 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.4470 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -1.5160 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -2.4360 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.5280 -1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.6520 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.3190 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -1.4260 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.1710 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.0900 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.9250 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -0.9380 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -1.6440 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.1280 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 0.2430 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 1.0420 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 1.8610 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.8920 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.6060 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -4.15 $$$$ Molecule120 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.4330 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.8380 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -1.4820 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -1.4750 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 -0.6630 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.6280 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 0.6350 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 0.8440 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 1.6310 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 0.2330 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.3120 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.0320 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.5020 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -1.6680 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -1.6610 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 0.8530 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 1.6410 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 1.3210 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 0.2490 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 13 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.55 $$$$ Molecule121 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -1.1920 0.0420 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 0.3450 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.2230 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 1.4010 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.0670 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 0.1290 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -1.3160 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -2.1050 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -1.4790 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.3780 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.1240 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 0.9200 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 2.1140 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1090 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -1.3990 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -1.5940 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -1.5570 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -2.1010 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.0180 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 0.8750 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.8520 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 2.0470 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 0.2400 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.0580 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.4520 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.2610 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 19 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.74 $$$$ Molecule122 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.1090 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -0.7130 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.7550 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.6920 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.2200 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -0.7120 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.7540 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.2180 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.6910 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.4020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 1.3140 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 1.9590 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 1.9580 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 1.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -0.0120 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -2.1510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -2.1380 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -3.66 $$$$ Molecule123 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -0.6370 0.0000 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 0.0000 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 0.0000 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 1.2410 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.1830 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 2.1530 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.2960 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -1.2410 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -1.1800 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.3000 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -2.1520 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.2410 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -1.1690 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -1.3180 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -2.1480 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.0110 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 0.0080 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.8720 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 0.9040 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 1.2310 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.1580 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 2.1460 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 1.2910 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.36 $$$$ Molecule124 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0020 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8800 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8850 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -0.0010 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -1.2180 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -2.1570 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.2160 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -2.1510 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 0.0010 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 0.0020 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 1.2180 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 2.1540 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.2170 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 2.1560 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.0010 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -1.2180 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -2.1570 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.2170 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -2.1520 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.0010 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 0.0020 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.2180 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 2.1530 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 1.2170 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 2.1560 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -4.17 $$$$ Molecule125 junmei 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.6570 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -0.5770 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 0.5770 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 0.5770 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.5770 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 M END > -0.4 $$$$ Molecule126 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.4340 0.0010 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.8800 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.8820 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.0020 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -0.8790 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 0.8840 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.0010 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 1.2180 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 2.1570 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 1.2160 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 2.1510 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -0.0010 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.0020 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -1.2180 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 -2.1540 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -1.2170 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -2.1560 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.0000 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.2180 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -2.1560 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.2180 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -2.1540 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -0.0010 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 -0.0010 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 1.2170 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 2.1520 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.2180 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 2.1570 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -4.62 $$$$ Molecule127 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.8720 0.0040 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.8790 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 0.8960 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.0070 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 0.8700 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.8930 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -0.0030 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.2190 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -2.1590 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -1.2150 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -2.1490 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 0.0040 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 0.0060 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.2190 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 2.1560 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 1.2160 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 2.1540 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.0010 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 0.8860 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.0080 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -0.8930 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.37 $$$$ Molecule128 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 1.4110 0.7380 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.4430 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.1360 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 0.6040 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 1.5670 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.1200 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 0.1690 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 1.0500 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.7800 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 1.9800 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -1.2330 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -1.8950 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -1.5730 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -1.2870 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.5990 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.3170 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -0.4480 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.9970 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -3.03 $$$$ Molecule129 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.8480 -0.4200 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.2700 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -1.1320 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -1.0220 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -2.0150 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.1160 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.2140 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 0.5460 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.0690 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 0.9040 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 1.6710 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 0.7630 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.2370 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > -1.64 $$$$ Molecule130 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 2.2500 -0.5440 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -1.5890 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 0.0830 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -0.2210 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 0.8400 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.8050 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -0.5600 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -1.6200 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 0.0090 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.2590 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -1.2360 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.2080 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -0.9510 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 -1.7030 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 0.3140 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 0.5330 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.2950 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 2.2680 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.0100 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 1.7700 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.3430 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -0.9470 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -0.6820 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 1.1220 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 1.4680 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 1.7430 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.2150 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.64 $$$$ Molecule131 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.3870 0.2970 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 1.0110 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.0700 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -1.0070 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.3680 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -1.7600 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.8890 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.8720 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.5630 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.0250 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 0.8850 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.4780 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.9660 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.2750 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 1.8590 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 0.0590 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -0.2910 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 0.6230 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.7970 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 3 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.01 $$$$ Molecule132 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 0.2150 -0.8210 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -0.9650 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.7700 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -0.4890 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.2960 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.4710 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.8510 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 0.9660 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 1.6630 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 1.0080 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 1.9980 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 0.9270 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.0270 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.8970 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 -1.5330 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.2450 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.1620 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -0.1140 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.5790 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 0.9950 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 1.3380 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.6350 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.3750 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -1.0840 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -0.3130 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 3 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -4.24 $$$$ Molecule133 junmei 3D 80 79 0 0 0 0 0 0 0 0 1 V2000 -0.4520 -0.6550 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -0.7190 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -1.5570 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.6430 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -0.6900 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -1.5460 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.5840 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 1.4780 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.4800 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.8010 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.0130 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 1.6840 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.3860 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -1.2400 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.1170 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.8230 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -1.1950 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 -1.6560 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 0.2830 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 1.0670 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -0.1410 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 0.9280 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 1.4460 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5840 1.6820 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -0.0560 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -0.7450 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5270 0.5090 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 -0.8830 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 -1.5270 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4360 -1.5330 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 -0.0490 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1160 0.5160 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3410 -0.7330 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6540 0.9350 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0480 1.6980 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 1.4360 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5740 0.2930 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9840 -0.1670 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1800 1.0830 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5190 -0.7490 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9580 -1.6100 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0820 -0.3090 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2170 -1.0870 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.5700 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.4610 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.4480 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 0.8110 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.0410 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 1.6900 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.3690 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -1.2170 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.0830 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -0.8290 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.2170 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -1.6550 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 0.2650 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 1.0410 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 -0.1740 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 0.9290 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.4620 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5850 1.6740 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 -0.0410 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 -0.7180 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5280 0.5380 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8190 -0.8850 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2020 -1.5430 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4370 -1.5220 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7290 -0.0700 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1110 0.4810 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -0.7660 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6520 0.9290 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 1.7000 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2710 1.4170 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5780 0.3070 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9910 -0.1380 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1840 1.1070 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5210 -0.7450 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9600 -1.6130 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0790 -0.3190 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2240 -1.0660 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 44 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 1 0 0 0 0 68 71 1 0 0 0 0 71 72 1 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 74 77 1 0 0 0 0 77 79 1 0 0 0 0 77 80 1 0 0 0 0 77 78 1 0 0 0 0 M END > -8.33 $$$$ Molecule134 junmei 3D 62 61 0 0 0 0 0 0 0 0 1 V2000 -0.4670 -0.6080 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.5170 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -0.5670 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.6120 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.5210 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 0.5790 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.7100 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.8520 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 1.5990 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -0.5120 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.3810 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -0.3270 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.8580 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -1.1500 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7250 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 0.2790 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.1070 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -0.0810 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 0.8190 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.2750 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 1.6080 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9790 -0.2370 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.9650 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.2570 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 -0.9940 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2670 -1.5900 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5070 -1.6820 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 -0.1000 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2130 0.5610 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3970 -0.7460 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7640 0.7320 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 1.2580 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2150 1.4680 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3280 0.0800 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -0.7170 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.8680 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.6050 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 0.5030 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.3690 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 0.3100 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 0.8610 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 1.1600 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.7260 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -0.2720 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -1.0960 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 0.0970 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -0.8210 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.2850 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 -1.6050 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9780 0.2300 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 0.9530 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 -0.2710 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8840 0.9960 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 1.5980 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5060 1.6790 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8050 0.1090 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2150 -0.5470 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3990 0.7610 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7640 -0.7310 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4620 -1.2500 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2140 -1.4720 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3270 -0.0850 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 35 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 59 60 1 0 0 0 0 M END > -8.17 $$$$ Molecule135 junmei 3D 50 49 0 0 0 0 0 0 0 0 1 V2000 0.4450 0.6280 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.6140 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 1.5140 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -0.6250 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.6100 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -1.5120 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -0.7640 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.6740 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.8890 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.4230 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 0.2110 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 1.3130 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 0.7430 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 1.5880 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 1.0580 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -0.4240 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 -0.0810 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.2280 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 -1.0030 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 -1.7920 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.4590 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 0.0170 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5570 -0.5090 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 0.7900 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 0.6670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4890 -0.1020 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3940 1.2920 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6430 1.2940 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 0.7640 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.6740 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 0.8870 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.4240 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.2130 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.3140 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.7410 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -1.5870 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -1.0540 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 0.4270 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.0860 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 1.2320 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.0020 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 1.7920 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 1.4570 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9690 -0.0200 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 0.5040 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 -0.7940 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -0.6690 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4880 0.1010 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 -1.2920 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6420 -1.2970 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 29 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -8.4 $$$$ Molecule136 junmei 3D 44 43 0 0 0 0 0 0 0 0 1 V2000 0.4770 0.7780 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 0.8360 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.6800 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 0.7740 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 0.8280 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 1.6770 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.4520 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.3450 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.3410 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -0.6780 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.8940 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -1.5610 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.5050 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.3570 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 0.2280 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.9510 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 1.3470 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 1.7630 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -0.1510 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -0.9550 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 0.2840 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 -0.7280 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5480 0.0750 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6920 -1.4220 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 -1.2680 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.4480 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.3400 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -0.3320 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 -0.6810 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.9020 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -1.5640 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.5000 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.3500 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.2180 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.9520 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 1.3510 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.7620 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -0.1470 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 -0.9490 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6920 0.2920 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -0.7290 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6930 -1.4200 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -1.2720 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5480 0.0720 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 26 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -7.96 $$$$ Molecule137 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.4790 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.4790 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -0.0010 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.5640 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.6870 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.9850 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.7480 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 1.4840 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.3430 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.1140 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 1.1340 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.7010 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.5620 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -0.2620 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 -1.0370 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.0010 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 0.5640 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -0.6860 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 0.9850 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.7480 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.4840 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.3430 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.1150 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 1.1340 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -0.7010 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -0.2620 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 -1.0370 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -1.5620 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -5.88 $$$$ Molecule138 junmei 3D 30 29 0 0 0 0 0 0 0 0 1 V2000 -0.2090 -0.8030 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -1.6130 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.2250 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 0.2660 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -0.2060 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 1.0210 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 0.9760 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 1.6790 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 1.5520 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 0.0410 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 0.6550 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.6380 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -0.7690 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -1.3260 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -0.0980 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -1.4760 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.2930 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 0.0210 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.1270 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 0.8800 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 1.7490 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 1.1370 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.6130 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.3980 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 1.5180 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.5280 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -1.4080 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 -0.3700 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -1.1290 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 0.5030 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -5.51 $$$$ Molecule139 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.3750 -0.7180 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.6180 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.7810 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.7160 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.6150 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -0.7740 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 0.5140 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 0.3890 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 1.4040 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.7500 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 1.6390 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.9380 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -0.4210 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -0.6440 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -1.3050 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -0.1500 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.5100 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 0.3810 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 1.4000 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 0.7500 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.6380 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 0.9420 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.4190 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -0.1450 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -0.6470 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -1.3030 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -5.24 $$$$ Molecule140 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 0.6050 0.2850 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -0.0890 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.0830 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 0.8870 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.6630 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.3730 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.1260 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.4150 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -0.8350 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.9240 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.6280 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -1.5050 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -0.0330 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.2100 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 0.4290 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 0.1970 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 1.0090 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.8580 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -1.7060 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.1770 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.4920 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.2230 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.3740 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.6490 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.5790 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.4060 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 0.7860 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -5.05 $$$$ Molecule141 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 1.6280 -0.6490 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -0.8610 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5380 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 0.5220 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 0.7290 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 1.4120 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 0.2170 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -0.7040 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 1.0360 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 0.0920 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -0.0070 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 -0.7880 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 0.9830 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.3430 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 0.5760 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -1.1630 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.2110 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.0970 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 0.6580 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -0.0590 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -1.1950 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -2.1790 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -1.0540 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -1.9260 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 0.2220 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9740 0.3300 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 1.3560 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 2.3360 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 1.2160 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 2.0910 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > -5.21 $$$$ Molecule142 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 0.1070 -0.3060 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -0.0700 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -0.9640 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -1.0780 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -1.9530 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.4350 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.2730 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -0.9210 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.5810 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 0.2130 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 -0.6310 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 0.9460 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 0.6820 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 1.0030 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.7050 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 1.4400 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 0.8550 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.4450 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.8430 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.0160 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -0.7760 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -1.3210 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 3 0 0 0 0 21 22 1 0 0 0 0 M END > -3.66 $$$$ Molecule143 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0060 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.5520 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 0.5700 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -1.0000 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.6520 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.6220 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.3650 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.2230 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -1.1700 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.5150 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.3930 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -0.0540 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 0.8470 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.0040 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.6530 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.6320 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.3590 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.2320 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.1600 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -0.5190 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.8580 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.3920 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.0550 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.53 $$$$ Molecule144 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.1930 0.0720 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -0.4810 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.6520 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 1.0540 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.6850 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 1.7020 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 0.3920 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 1.1820 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.2030 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.4880 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -1.3520 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -0.8420 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 0.0890 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -0.9410 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -1.6000 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -1.5600 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.3220 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.2660 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.1290 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.5500 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.5150 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.0440 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.6320 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -0.9180 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > -4.44 $$$$ Molecule145 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.7280 0.7800 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 0.7640 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 1.7030 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 0.7800 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 0.7630 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 1.7040 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -0.4070 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.4260 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -1.3420 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -0.2880 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -1.1420 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.6300 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -0.2730 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.4070 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.4270 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -1.3420 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -0.2870 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.1420 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.6300 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -0.2720 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.84 $$$$ Molecule146 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.6700 -0.9510 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -1.7530 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.3510 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 0.1880 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.2270 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 0.9240 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 0.9160 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 1.7140 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 1.3810 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.0100 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -0.3690 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.3500 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.9560 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.0010 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -0.5390 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.2030 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -1.4190 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.5540 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 1.4860 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.2420 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 0.7240 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.73 $$$$ Molecule147 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.3310 -0.0010 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.8820 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.8940 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.0030 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -0.8800 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.8960 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.0050 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 0.8800 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 -0.0020 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -0.8990 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.0080 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.8690 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.8940 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.0040 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.2160 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -2.1530 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -1.2190 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -2.1560 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -0.0040 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.0070 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 1.2150 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 2.1490 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 1.2190 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 2.1600 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.06 $$$$ Molecule148 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.1290 0.7320 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 0.4370 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.6290 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -0.3800 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -0.0880 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -1.3100 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -0.6210 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -1.4130 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 0.2910 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -0.9210 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.0830 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.9580 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 1.3200 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.0020 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.0120 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -1.7100 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 3 0 0 0 0 15 16 1 0 0 0 0 M END > -2.36 $$$$ Molecule149 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9450 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9440 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 1.1950 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 1.1950 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.9380 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -0.9380 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.1950 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.1950 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 0.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.9380 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.9380 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -3.18 $$$$ Molecule150 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.4510 -0.7910 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -0.8240 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -1.6770 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.4480 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.4800 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 1.3560 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 0.3980 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 1.2840 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -0.4920 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 0.3730 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 -0.8370 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -1.8020 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -0.7470 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 0.2450 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.7320 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.5440 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.0630 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.2490 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.23 $$$$ Molecule151 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.7080 0.9130 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.5000 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 1.6080 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 0.1830 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.4860 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 0.9320 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.6130 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -1.0030 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.4510 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.0340 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 0.0030 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 0.6250 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.5620 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.9570 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -1.8200 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.6980 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.3920 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.5630 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 0.5630 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 0.6250 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 1.4330 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.82 $$$$ Molecule152 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.7070 -0.9140 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -1.5010 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.6070 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7780 -0.1830 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.4840 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -0.9340 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 0.6130 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 1.0020 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.4530 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -0.0330 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -0.0020 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -0.6240 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 0.5630 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.9570 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 1.8210 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 0.6980 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.3910 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -0.5630 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.5620 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.6270 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -1.4330 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.82 $$$$ Molecule153 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 0.6990 0.6710 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 1.5900 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 0.6550 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.6710 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.5900 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.6550 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.5160 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -0.4080 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -0.5390 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -1.4520 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -0.5160 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -0.4090 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.5390 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -1.4520 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.57 $$$$ Molecule154 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.9500 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -1.2110 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.2100 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 0.3570 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.9900 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 0.9890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.4290 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -1.4020 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.1760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -0.3470 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.1490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 0.8640 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -0.4440 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 0.8630 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.68 $$$$ Molecule155 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 0.7370 0.8450 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.7590 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 0.8440 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.8460 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 1.7640 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 0.8360 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -0.3200 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -0.8190 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -0.6790 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.1880 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 -1.4380 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.3280 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -0.8410 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.6740 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -1.4380 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -0.1690 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.68 $$$$ Molecule156 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.0210 0.9080 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 1.6030 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.4850 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 1.6740 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.1380 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 0.9880 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 2.4500 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.2180 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 0.0190 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.0720 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -2.3810 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -3.2170 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -2.6100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -3.6150 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -1.5330 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.7260 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.8540 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.6840 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.4470 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 0.6120 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 1.5350 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 2.5370 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 1.3250 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 2.1910 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.17 $$$$ Molecule157 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -0.9770 -1.4300 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -2.1480 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.7560 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -2.2070 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -2.7290 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -2.9370 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -1.5260 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -0.6680 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 0.6680 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 1.3280 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.3540 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 0.6640 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 1.1770 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.6670 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -1.1810 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -1.3300 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -2.3560 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.4320 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 2.1490 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.7580 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 2.2090 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.7330 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 2.9380 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.5280 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.28 $$$$ Molecule158 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.5520 -0.5230 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.3630 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -1.3660 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.7710 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -0.8680 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 0.0610 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.6910 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.3810 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.8830 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 0.9680 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 1.9290 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.1950 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -0.1230 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.4510 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -2.3460 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.5430 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -2.5140 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 2.1560 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.3480 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 3.0060 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 2.0600 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.21 $$$$ Molecule159 junmei 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 3.9610 -0.5480 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -1.4470 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 0.1770 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 -0.9060 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.6550 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.0150 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 -1.3090 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.0230 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.8360 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -1.9040 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -0.3100 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 1.0850 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 1.6130 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 2.6810 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 0.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.6410 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.1690 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -2.2370 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -1.4990 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.5680 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.9690 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5360 -1.6290 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 0.4190 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 0.8250 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 1.2800 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 2.3460 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.9420 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 3.0100 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.4120 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 2.0760 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 29 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 25 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > -6.89 $$$$ Molecule160 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 2.8040 0.3000 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 1.2020 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -0.4900 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 0.5720 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -0.3270 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.8590 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 1.3810 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.1080 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 0.8730 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 1.9170 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.4980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.8660 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.8450 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -2.8920 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -1.4660 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.2230 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.2420 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -2.2830 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -0.2600 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -0.5500 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 1.8500 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.4770 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.5240 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.29 $$$$ Molecule161 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8610 -0.0010 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -0.8820 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 0.8800 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 0.0010 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -0.8880 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.8910 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 0.0010 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.0000 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.2170 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 2.1550 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.2170 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 2.1560 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.0000 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -1.2170 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.1560 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -1.2170 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.1560 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 0.0000 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.8810 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 0.8810 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 0.0000 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.8900 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 0.8890 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 0.0010 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.75 $$$$ Molecule162 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.3350 -0.0060 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -0.8930 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.8690 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 0.0060 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 0.0020 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -0.8780 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.9010 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.0020 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.2170 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 2.1540 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 1.2210 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 2.1630 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.0060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -1.2130 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -2.1490 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -1.2170 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -2.1580 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.0010 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 1.0160 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.5200 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -0.5200 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.11 $$$$ Molecule163 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.6430 0.0030 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.8750 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 0.8870 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -0.0020 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -0.8950 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 0.8840 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.0010 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.0020 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -1.2170 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -2.1550 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -1.2180 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -2.1540 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -0.0010 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 -0.0030 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 1.2160 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 2.1510 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.2180 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 2.1580 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -2.77 $$$$ Molecule164 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 2.0150 0.6090 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.7820 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 1.5370 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.4660 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.1290 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -1.3990 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.6420 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 0.1940 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 -0.1960 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -0.6100 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -0.7860 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -1.5370 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 0.4680 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.3990 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.6460 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 0.1320 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.99 $$$$ Molecule165 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.2460 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -1.3070 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -1.3070 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.0920 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 1.0910 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 0.2340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 3 0 0 0 0 9 10 1 0 0 0 0 M END > -1.24 $$$$ Molecule166 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.7670 0.0580 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.9020 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -0.8580 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.0180 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.0760 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.9360 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.8370 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.1650 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.3470 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 1.4160 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.1610 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.0740 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.9730 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.2650 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -1.9210 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.73 $$$$ Molecule167 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.6300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2630 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2630 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.8700 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 0.4000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.8690 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -0.8700 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 0.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.8690 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.94 $$$$ Molecule168 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 0.4280 -0.6600 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -1.6190 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.7070 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.4390 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 0.2190 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 0.4810 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.4080 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -0.4070 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.8220 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.3640 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.5160 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 0.7890 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > -1.94 $$$$ Molecule169 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.1690 0.6050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 1.2650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.2050 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -0.3530 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -0.9530 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 -1.0120 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 0.2260 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -0.1530 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.1280 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.4790 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 1.4500 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -0.2710 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 0.3820 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -0.6020 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.1390 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.54 $$$$ Molecule170 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.2750 -0.6880 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.9290 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -1.5030 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.6020 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.8400 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 0.4630 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 1.4310 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -0.5450 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -0.8380 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.0310 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 0.3120 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.1800 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 0.2990 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -0.6750 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 1.0810 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.54 $$$$ Molecule171 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.9150 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0020 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -0.6570 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.3870 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -0.8920 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.7400 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.2580 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 1.0650 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.3900 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.9000 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 0.7440 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 1.0670 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 1.2680 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.09 $$$$ Molecule172 junmei 3D 36 39 0 0 0 0 0 0 0 0 1 V2000 -0.0230 -2.3850 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -3.2130 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -2.6150 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -2.2910 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.0940 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.0590 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.3170 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.7200 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 2.0180 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 2.8120 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.3080 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 3.3220 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 1.2830 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.5770 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 0.5260 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.8110 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -1.8590 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.8930 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -1.5800 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -2.3880 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 -0.2510 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -0.0340 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 0.7970 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 1.8070 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 2.9900 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 3.5570 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 3.5120 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 2.9650 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 0.4680 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 1.2450 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 -0.7910 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -0.9830 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.7840 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -2.7330 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.5380 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -2.2900 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 35 1 0 0 0 0 7 8 2 0 0 0 0 8 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 14 15 2 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > -7.02 $$$$ Molecule173 junmei 3D 33 36 0 0 0 0 0 0 0 0 1 V2000 -2.0490 2.9830 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 3.0080 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 3.2110 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 3.7530 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 1.6080 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.4460 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.8250 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.9230 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 0.2510 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.1460 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.1140 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -2.2560 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -3.2160 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -2.1650 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -3.0690 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 -1.2360 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -2.1940 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -0.1130 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -0.2080 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 1.1290 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 1.9870 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.2560 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 2.2160 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.5060 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 2.4150 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -1.9640 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -2.9380 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -1.8570 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -2.7370 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -0.6070 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -0.5260 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 0.5410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 1.4910 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 32 1 0 0 0 0 6 7 1 0 0 0 0 7 26 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -6.57 $$$$ Molecule174 junmei 3D 36 39 0 0 0 0 0 0 0 0 1 V2000 0.6630 2.4060 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 2.0400 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 3.1670 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 2.8640 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 1.2710 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.0090 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.1570 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.0530 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 0.2270 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 1.3900 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 2.7730 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 2.8370 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 2.9620 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 3.5550 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 0.3300 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 1.2840 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -0.8190 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 -0.7300 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -2.0820 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -2.9660 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -2.1990 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -3.1890 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -2.3870 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -3.2740 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -2.4820 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -3.4290 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -1.3680 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -0.1260 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.9090 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 1.8080 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.7670 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 1.5760 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -0.4310 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 -0.5360 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -1.5060 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -2.4420 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 28 2 0 0 0 0 6 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 35 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 M END > -7.01 $$$$ Molecule175 junmei 3D 33 36 0 0 0 0 0 0 0 0 1 V2000 0.6240 2.7280 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 3.2870 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 2.3730 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 3.4050 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 1.5730 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.2740 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.8430 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -0.6550 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.6580 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.7550 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 2.7500 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.8740 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 1.8760 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -0.2130 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7510 -0.0460 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -1.5170 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -2.3530 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.7380 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -2.7530 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -2.1120 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -2.9630 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -2.2900 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -3.2630 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -1.2280 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 0.0490 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.0170 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.9280 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 0.7890 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 1.5500 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -0.4360 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -0.6090 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -1.4530 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -2.4140 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 25 2 0 0 0 0 6 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 32 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -6.59 $$$$ Molecule176 junmei 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 -3.4030 -1.4890 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 -1.1560 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -2.1050 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -2.0830 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -0.2990 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.4710 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.6610 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -0.8370 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -1.9470 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.9500 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.7670 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -2.6480 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.0470 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.0480 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.0420 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -0.1220 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 1.3420 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 2.1800 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 1.5590 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 2.5750 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.9480 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 2.8440 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.1110 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 3.1010 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.9940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 1.1370 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 22 1 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > -5.85 $$$$ Molecule177 junmei 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.9240 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.2300 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4540 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.2300 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4180 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.7060 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.7060 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4180 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.7060 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.7060 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -1.3880 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -2.4480 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -0.6920 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -1.2230 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 0.6920 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.2230 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 1.3880 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 2.4470 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9250 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.2310 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.2300 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4530 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 1.3880 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 2.4470 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.6920 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 1.2230 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.6920 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 -1.2230 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -1.3880 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.4470 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 29 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > -6.57 $$$$ Molecule178 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 0.9220 2.6060 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 3.0490 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 2.1990 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 3.4000 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.5270 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.1630 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.8370 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -0.4750 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.8820 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.1730 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 1.8750 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 2.9130 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.5240 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -2.0680 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -2.2190 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -1.0570 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -2.1900 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -2.9710 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.5550 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -3.5910 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -1.5840 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -1.8900 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -0.2320 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.6890 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 1.3530 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 0.0990 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 1.2650 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.92 $$$$ Molecule179 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.9480 2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 3.3160 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 3.2900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 3.3160 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -1.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 1.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -2.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.3160 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -3.2900 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3170 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.4040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -2.4830 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 1.2410 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 2.4830 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.14 $$$$ Molecule180 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 2.7440 1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 2.2390 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 2.2390 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 1.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.4280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 2.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -1.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.2390 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -1.3250 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -2.2380 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -1.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.7540 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -2.9810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.74 $$$$ Molecule181 junmei 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.5600 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 2.8620 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 2.8620 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0910 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0550 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.3440 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -1.0680 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7660 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8450 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.0680 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 0.3440 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 1.0150 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.0830 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 0.2960 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 0.8200 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.1010 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.6520 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -1.7840 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -2.8620 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -1.7840 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -2.8620 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -1.1010 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -1.6520 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.2960 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 0.8200 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 1.0160 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.0830 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 26 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -5.89 $$$$ Molecule182 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.2980 -2.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -3.0950 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -3.0950 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -3.2270 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 0.9820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 2.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.6630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -1.2860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 2.4340 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 1.0140 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 1.0220 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 1.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 2.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 1.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 -0.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -0.9810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -2.0490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.29 $$$$ Molecule183 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.6610 2.0970 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 2.5930 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 2.5920 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 2.1860 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 0.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -2.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -3.1420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.7180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -0.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -2.5370 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 1.5970 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.2360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.2920 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -3.7 $$$$ Molecule184 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 2.9150 -0.2200 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.2560 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -1.1170 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 0.6290 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.1060 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.2720 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.1660 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.1060 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.2720 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 1.1660 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 2.4140 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 3.1770 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.1900 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.8100 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 2.6340 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 3.3060 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 2.5470 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 3.0680 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 0.2200 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.6290 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 1.1170 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.2560 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -2.4140 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -2.1890 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -3.1760 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -2.8120 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -2.6340 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -3.0670 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -2.5480 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.3070 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 27 1 0 0 0 0 6 7 1 0 0 0 0 7 23 1 0 0 0 0 7 8 2 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -5.23 $$$$ Molecule185 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.5470 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -2.8720 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -3.0300 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.8720 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0360 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.3310 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7760 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8560 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.0800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -0.3310 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -1.0900 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -1.9990 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -0.4940 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -1.3500 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 1.8650 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 1.4350 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 1.8430 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 2.9040 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 1.8650 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 2.9030 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 1.8460 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 1.4330 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.0900 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -1.9990 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 -1.3500 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.4940 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 24 1 0 0 0 0 6 7 1 0 0 0 0 7 20 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4 $$$$ Molecule186 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.7010 1.4750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 1.2140 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 2.5500 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 1.2300 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 0.7060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -1.4060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -2.4860 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.7060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 1.4070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 2.4870 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 1.2420 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -1.4070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -2.4870 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -1.4750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.2300 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.2140 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -2.5500 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.72 $$$$ Molecule187 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.5300 1.4760 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 1.2140 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.2310 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 2.5500 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.7050 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4840 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.4760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 2.5500 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.2210 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 1.2240 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -1.4760 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -1.2240 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -2.5500 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -1.2210 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -1.4760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -2.5500 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -1.2150 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -1.2310 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 21 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.59 $$$$ Molecule188 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.6550 -1.7910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.7640 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.7230 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -1.7110 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -0.6720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.6780 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 1.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 2.7390 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.3860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 2.1800 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.0420 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.9840 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -2.0160 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.3020 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -0.4350 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 0.4990 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -1.2240 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.0340 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.1160 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.6330 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.6150 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 18 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.31 $$$$ Molecule189 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.9610 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -2.3430 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -2.3420 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.3410 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4400 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.2710 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.6780 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.2290 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3800 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4600 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 1.6780 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 2.2290 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.2710 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.4620 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 -1.2340 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 0.2290 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -0.9180 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.4620 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 0.2290 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -1.2340 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -0.9180 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.2 $$$$ Molecule190 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.5380 1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.2230 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 2.5510 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.2250 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.2240 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.2240 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.8 $$$$ Molecule191 junmei 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 4.4480 0.1290 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 1.0430 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -0.7200 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.0150 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.1950 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -0.9870 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -1.9410 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.9320 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 0.3160 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.3420 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -0.8800 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -2.1070 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -3.0400 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -2.1330 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -3.0850 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.8820 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -1.8140 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 0.3270 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2410 0.3210 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 1.5410 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 2.4720 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 1.5510 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 2.5160 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 1.4960 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 2.4760 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 1.4340 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 2.3470 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 24 1 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -5.84 $$$$ Molecule192 junmei 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 4.4540 -0.9350 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -1.1220 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -0.2840 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.8810 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -0.2790 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.0720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -2.1490 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.4660 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 0.9410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5490 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 2.6270 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 0.7560 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.6520 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -1.2590 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.3370 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -1.4440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -2.5220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 -0.8340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 -1.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 0.5670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 1.0340 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 1.3620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 2.4380 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 2.8110 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.7390 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 24 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 22 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -6.96 $$$$ Molecule193 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -3.9910 0.5380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 0.6700 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 1.4790 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.2200 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.1110 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 2.1300 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 0.6860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -1.0800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -2.1300 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.1110 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.0060 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.6540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 2.7070 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -0.5380 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.6680 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 0.2190 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -1.4800 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -1.6540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -2.7070 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -1.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -2.0060 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 23 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.89 $$$$ Molecule194 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 3.3080 -0.6910 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -1.6400 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -0.8440 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 0.0170 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.1550 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.0460 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -2.1120 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -0.5510 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.8420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.7310 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 2.7990 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 1.2330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.9220 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 1.3370 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 2.4020 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 0.4450 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 0.8270 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.9420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -1.6250 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -1.4400 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -2.5080 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -3.77 $$$$ Molecule195 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.8280 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.8480 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.3620 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 0.3510 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 0.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -1.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -0.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.9960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 2.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 3.0540 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 1.9380 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 1.9360 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -3.4610 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -3.0340 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -3.0360 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.4 $$$$ Molecule196 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.5320 0.8890 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 1.0800 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.3050 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.8390 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.1310 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8320 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9130 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.1310 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.2760 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.8230 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9780 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0590 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.2760 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.8220 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.8890 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 0.3000 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.0910 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.8340 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.82 $$$$ Molecule197 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 4.3880 0.0000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 0.2910 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -0.9940 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 0.7070 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.0030 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -1.1660 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -2.0640 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.1660 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -2.0650 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 1.1660 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 2.0680 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 1.1660 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 2.0670 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -1.1670 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -2.0670 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -1.1670 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -2.0630 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -0.0010 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 -0.0020 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 1.1650 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 2.0610 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 1.1660 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.0670 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -4.62 $$$$ Molecule198 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.9250 0.0000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 0.0010 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -0.8870 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 0.8860 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 0.0000 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2170 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.1560 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.1560 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 0.0000 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 2.1560 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2170 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.1560 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 0.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0030 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -0.8850 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 0.8870 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.77 $$$$ Molecule199 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.2370 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 1.0190 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.5180 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.5160 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 2.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -0.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.21 $$$$ Molecule200 junmei 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 -0.9740 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -0.9720 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.1960 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.7760 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 M END > -0.41 $$$$ Molecule201 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.6930 0.9910 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.6070 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 1.6500 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.5660 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -0.1220 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -1.3250 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -1.4760 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -2.0780 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.1300 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.3230 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 1.4710 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 2.0730 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.9900 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -0.6130 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -1.6850 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.5230 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.4 $$$$ Molecule202 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.2750 -0.5910 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -0.4130 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -0.2840 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.6570 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.1820 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.4970 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 1.9670 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 2.0110 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -0.5400 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.5120 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.6870 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 0.0260 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > -2.33 $$$$ Molecule203 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.6700 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.6960 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.5200 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.6960 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -0.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.7680 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 0.8990 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -0.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.03 $$$$ Molecule204 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.7710 -0.8120 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -0.1070 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -1.5670 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.2940 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -0.1000 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.8040 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -1.7760 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.1720 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 0.6200 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.2390 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.9270 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 1.3930 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 1.7880 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.7890 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 1.7290 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.56 $$$$ Molecule205 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.7640 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.4040 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.6160 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 1.0200 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.6170 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.4030 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -1.0190 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -1.36 $$$$ Molecule206 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.0960 0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 0.7510 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 0.7510 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -0.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -1.5080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 1.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -1.08 $$$$ Molecule207 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.5240 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -0.6670 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.8750 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 0.3160 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > -0.9 $$$$ Molecule208 junmei 2D 4 3 0 0 0 0 0 0 0 0 1 V2000 -0.6710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 M END > 0.29 $$$$ Molecule209 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6970 -0.2730 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -1.1150 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -0.2610 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -1.1810 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 0.5740 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.1720 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.3030 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -2.2380 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -1.2220 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -2.0920 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.0080 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 0.0550 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.1250 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 2.0580 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.0440 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.9200 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 1.0230 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.1210 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 1.8830 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.0040 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -0.4510 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -0.4850 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 0.3800 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.3840 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -4.12 $$$$ Molecule210 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -2.1580 0.1800 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 0.4480 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.0340 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 0.8770 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.8480 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.3630 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -1.2290 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.4820 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.7070 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -1.5320 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.0300 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.4880 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.3350 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.7710 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.1300 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 -0.1340 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.7120 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 0.9880 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 1.3360 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 1.5410 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 1.0810 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 2.2320 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -1.0940 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.3550 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -0.9310 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -1.9200 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 19 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -5.08 $$$$ Molecule211 junmei 3D 26 25 0 0 1 0 0 0 0 0 1 V2000 -1.2580 0.4990 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8560 0.8340 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.4380 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 1.4290 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.2490 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0150 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.0180 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.6720 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -0.0340 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.9660 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -0.7220 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -0.4860 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -0.4920 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 0.2010 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -1.4900 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -0.8900 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.2000 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -1.6090 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -0.9210 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -0.2900 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.5770 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -1.9450 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.5320 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 1.7260 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 1.1710 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.4700 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 16 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -5.16 $$$$ Molecule212 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.1100 0.0140 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 0.0480 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -0.6860 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.2040 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.7130 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.7390 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -1.6580 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.7670 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 0.4230 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.3020 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.4170 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 1.3800 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.4570 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 2.0130 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 1.9370 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.4770 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.7810 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -0.7940 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -0.3190 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -1.8050 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.74 $$$$ Molecule213 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0170 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0280 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.7180 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -0.6420 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.7720 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.1870 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.8390 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 0.8190 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -0.1800 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.7180 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -1.7720 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.6440 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -0.1870 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -0.1780 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 0.8190 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -0.8390 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4890 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.5570 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.0020 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 2.0020 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.68 $$$$ Molecule214 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.8150 0.2950 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0210 1.3440 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.0640 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -1.1310 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.4870 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 0.3030 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.1350 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 -0.3180 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 1.3540 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -0.5020 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -0.2210 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -1.5720 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -0.2830 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 0.1620 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.1000 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.9790 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.2250 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -2.1940 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.0900 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 -0.1860 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 1.1710 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 2.0440 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 1.2970 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 2.2720 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > -3.89 $$$$ Molecule215 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.4780 -0.0310 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -0.0280 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -0.6850 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -0.6610 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.7270 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -0.0060 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.0040 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 0.0330 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.5810 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.4120 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 1.8110 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 2.0420 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.4410 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -0.8560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.4150 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.8760 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -1.8770 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 10 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -3.18 $$$$ Molecule216 junmei 2D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.5970 -0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 1.3780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -0.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 0.4370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -1.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.87 $$$$ Molecule217 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.9060 -0.0310 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.0480 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -0.5270 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -1.5310 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.1200 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.5860 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.3310 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 0.3340 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.0860 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 0.2680 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.4170 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 2.0620 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 1.7590 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 1.4870 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.9530 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.9170 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.6320 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.9780 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -3.24 $$$$ Molecule218 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.2740 0.1200 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.7190 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -1.3460 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.3460 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 0.1200 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 0.7190 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.8340 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -1.4440 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -1.4860 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -0.2620 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.0490 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 1.5400 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 1.8190 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.4760 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.8340 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -0.2620 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -1.4440 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -1.4860 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.0490 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 1.5400 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.8190 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.4750 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.26 $$$$ Molecule219 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.2410 0.7600 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 1.7650 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.0970 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -1.0500 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.2660 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 0.4330 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 0.8450 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.1240 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 1.1880 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 1.5580 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.4610 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -0.8450 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -1.0280 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -2.0190 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.0690 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -0.0820 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.3630 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.2110 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.5560 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 2.5620 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -2.0790 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -2.9190 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -2.3500 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.9110 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.76 $$$$ Molecule220 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.9610 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 1.4740 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.1770 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 0.0480 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -1.2580 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 0.2660 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.1790 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -1.2610 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 0.0460 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 0.2610 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 0.2550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 1.3950 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 2.3850 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 2.1330 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 -0.0270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.1670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -2.1560 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -1.0260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -1.9100 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.3300 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -1.2190 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 0.2950 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.77 $$$$ Molecule221 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.3190 -0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.5060 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 0.1270 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -0.1410 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 1.2130 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.2970 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 0.1290 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 1.2150 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -0.1390 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.2940 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.0860 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.9440 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 2.2840 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 0.3280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -1.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -2.3310 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -3.27 $$$$ Molecule222 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 1.3540 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 2.1530 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 1.5170 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.3780 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -1.1270 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -1.1470 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -0.9690 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -2.0860 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.2270 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -1.1840 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.5690 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -0.2310 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.55 $$$$ Molecule223 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.2370 -0.0470 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.0530 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -1.1040 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -2.0910 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -1.1150 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -0.8750 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 1.3430 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 1.5650 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.3750 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1030 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -0.3660 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.8140 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -0.0520 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.2680 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 0.3990 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.73 $$$$ Molecule224 junmei 3D 23 22 0 0 1 0 0 0 0 0 1 V2000 0.2500 -0.6290 -0.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3710 -0.8650 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 0.5560 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 1.3820 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.2180 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -0.1930 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -0.5000 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 1.1260 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 1.0620 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.9090 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.2810 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.3970 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.3100 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -1.1750 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -0.1420 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 0.8960 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 0.9680 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 0.7720 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 1.8180 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.9030 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -2.7050 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -1.7360 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -2.2280 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.28 $$$$ Molecule225 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.7100 0.3030 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 0.9500 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.3030 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -0.9490 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 0.7840 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.4150 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 0.3160 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 1.4020 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -1.1540 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -1.5960 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.5410 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 -1.9610 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -0.7840 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -1.4020 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -1.4150 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.3160 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 1.1540 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 0.5410 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 1.9610 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.5950 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.65 $$$$ Molecule226 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.0130 0.5600 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 0.3560 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.2620 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -0.0400 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.7790 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -2.1190 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -2.0520 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -2.2770 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.1170 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.1060 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.4570 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 1.1740 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 0.2830 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 1.1310 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 0.2000 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.7240 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.0570 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 0.2090 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.9380 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -0.9450 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.8820 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.8700 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 2.0630 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 2.2710 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 2.6250 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 2.4050 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.8 $$$$ Molecule227 junmei 3D 21 25 0 0 1 0 0 0 0 0 1 V2000 0.1390 1.6290 -2.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.7830 -1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1500 -0.7830 -1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9550 -1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.7830 1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1500 0.7830 1.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9560 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.0000 1.4750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.0000 -1.4750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 2.8020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -2.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 2.8250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 1.6290 2.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -1.6290 2.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -2.8020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.6290 -2.5940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > -5.26 $$$$ Molecule228 junmei 3D 22 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.6270 -2.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7750 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7740 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7740 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7750 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.0000 1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.0000 -1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 0.0000 -1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 0.0000 1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6270 2.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6270 2.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -2.7990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6270 -2.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > -6.8 $$$$ Molecule229 junmei 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 1.3970 -3.3030 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -1.5820 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -0.7110 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 0.6210 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 1.1860 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 0.3200 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 0.7140 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -1.0610 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -1.9050 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -1.8070 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.0830 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 -0.8010 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -2.5000 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 2.5250 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 3.1420 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 2.7630 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 2.9870 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 4.2140 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.2430 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.1250 0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7610 -1.0980 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.0250 1.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9890 0.9730 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 -1.0770 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -2.0460 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -1.1000 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.8300 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -0.1000 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 0.0910 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 0.3630 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.0620 -1.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.1160 -2.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -0.5710 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.6600 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -0.4520 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -1.2540 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -0.2660 2.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.3240 3.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -1.2130 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 0.5320 3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 2.4210 0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 41 2 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.61 $$$$ Molecule230 junmei 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 5.1940 1.5270 -2.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 0.4440 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 0.1070 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -1.0990 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -1.6880 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -1.2380 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -1.6950 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -0.2220 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1240 0.0440 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 -2.6240 1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -2.7250 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -1.7880 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.0480 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.6820 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -0.9000 -0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2810 0.4180 0.1920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1280 0.1680 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.1910 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 2.1810 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.3260 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 0.4650 0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3960 0.6580 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.9740 -0.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2020 0.9480 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.0400 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 2.4400 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 2.8780 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 3.0590 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 2.4940 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 1.2250 0.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4240 1.9390 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 0.3940 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -0.9670 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -1.6430 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -2.7200 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -1.7510 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -1.3570 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 -2.9590 -1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -3.3050 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -3.5260 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.0670 -0.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 1.8520 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 2.0000 1.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 1.1290 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 0.4510 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 0.5500 2.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 1.7540 3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 2.9510 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 2.4220 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 3.6100 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 3.5660 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.6680 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.5160 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -3.0310 -0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -3.1310 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -2.9910 0.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 56 2 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 30 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 43 1 0 0 0 0 32 33 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 36 38 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 48 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 M END > -2.88 $$$$ Molecule231 junmei 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 5.3690 2.0800 -1.7890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.6580 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 0.1580 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -1.1350 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.7580 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 -1.2090 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1390 -1.6960 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3420 -0.0320 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3180 0.3480 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -2.8260 1.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 -2.9970 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -1.8360 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.0930 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -1.7190 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -0.9340 -0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0880 0.4350 0.0800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 0.2540 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 1.1320 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 2.1730 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 1.1180 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.4160 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4980 0.6230 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 0.9510 -0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4690 0.9280 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.2920 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 2.3040 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 1.2440 -0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2610 1.8430 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 0.3820 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.9750 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -1.6440 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -2.7040 0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8250 -1.7860 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 -2.7320 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -1.5080 -1.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4620 -0.7500 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4990 -2.0630 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 1.0330 -0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 1.8060 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.1740 0.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 1.4650 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 2.1960 3.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 0.7660 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 0.9310 2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 3.1570 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 2.6670 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 3.6960 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 3.8810 2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7850 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -1.6580 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -3.0630 -0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -3.1480 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -3.0620 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 53 2 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 40 1 0 0 0 0 29 30 2 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 M END > -2.52 $$$$ Molecule232 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.1940 -2.6100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.6570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.7660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.1360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 2.0490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -2.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -2.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -3.93 $$$$ Molecule233 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 0.1960 -2.5440 -0.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.1990 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.1720 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.1050 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 0.7670 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 1.5310 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.5740 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -0.8570 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -1.5500 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -2.5840 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 2.6540 0.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 2.1150 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 0.7510 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 0.0500 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.7590 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -0.6660 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.6040 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -1.6700 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -0.0030 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -0.4990 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 2.8460 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > -2.61 $$$$ Molecule234 junmei 3D 27 31 0 0 1 0 0 0 0 0 1 V2000 -2.2120 -0.8820 2.3130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -0.7780 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0050 -0.6710 0.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0790 -1.0480 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -1.1540 -0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7950 -2.0330 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.9140 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2860 -1.5510 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 0.0110 0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.6000 -0.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3200 0.8520 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.9840 -0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8860 1.6010 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.9490 0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0840 1.7360 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 0.9160 0.2330 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8880 -0.0010 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -1.4170 -1.9560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.1640 -2.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 0.4400 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -0.8820 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -2.1550 -0.2550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 1.3280 -0.8700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 2.1280 1.5560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 0.1520 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.8890 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -0.2640 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > -6.29 $$$$ Molecule235 junmei 3D 23 26 0 0 1 0 0 0 0 0 1 V2000 -2.0770 -2.1770 -1.3350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.8010 -0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2100 -0.5910 -1.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3170 -0.6890 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.4980 -0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9560 -2.4750 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -1.2700 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.6210 0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4160 -1.0390 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.8450 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4920 1.2900 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 0.8590 -0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6810 1.4940 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.2390 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8830 0.5810 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 1.1250 -2.5400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.7120 -0.2150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 0.4030 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.8500 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -2.2420 1.9850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.9600 3.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 2.9960 0.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 1.7490 -0.3330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -6.29 $$$$ Molecule236 junmei 3D 26 29 0 0 1 0 0 0 0 0 1 V2000 -2.2980 -1.7960 1.7740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -0.8690 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0650 -0.8240 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1980 -1.3880 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 0.8240 0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1980 1.3880 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 0.8690 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9230 0.0000 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -1.3940 -2.0820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 1.3940 -2.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 0.6600 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -0.6600 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 -1.7620 -0.7590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1230 1.7620 -0.7590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 1.7960 1.7740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.9290 -0.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3760 1.4750 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 0.0000 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 0.0000 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.0000 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.9290 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3760 -1.4750 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.6930 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -1.3010 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 0.6930 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.3010 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -7.33 $$$$ Molecule237 junmei 3D 24 26 0 0 1 0 0 0 0 0 1 V2000 -0.7300 2.6090 -1.6040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.1160 -0.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2720 0.8160 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1670 1.4090 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.6660 0.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1900 -0.7540 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.9740 -0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1490 -0.1750 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -0.1310 -2.3820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.6740 -2.6120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.1850 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 1.1060 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 2.4910 0.8390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.8120 1.6290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -2.7120 -0.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.4160 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -2.1920 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -1.8710 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.3030 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5390 -0.0890 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.9060 -0.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8230 0.8270 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.4350 0.3660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -0.7600 -0.2340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > -6.86 $$$$ Molecule238 junmei 3D 22 24 0 0 1 0 0 0 0 0 1 V2000 -1.0350 0.5490 -2.5050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -0.2550 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5610 -0.8010 -0.5610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8650 -1.7940 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -0.2960 0.9810 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6200 -0.9330 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.6220 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1330 -0.8360 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.7650 0.7280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -1.1760 1.8570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 0.8480 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -0.0450 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -0.2950 -1.5070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 1.9510 1.2000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3920 0.7410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.3880 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 0.6890 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 0.4710 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 0.8970 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.0270 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.9370 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -0.5770 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > -5.64 $$$$ Molecule239 junmei 3D 22 24 0 0 1 0 0 0 0 0 1 V2000 -0.1910 -1.6500 1.9830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -0.9310 0.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6620 -0.7360 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9570 -1.4580 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 0.8000 -0.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7050 1.1910 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.8830 0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6690 -0.2600 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 0.6580 -2.4180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.8380 -1.8470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 0.4110 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -0.8470 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -2.0480 0.9970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 1.3200 0.1050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 2.2990 1.1570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.4680 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 2.4330 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 0.6350 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.9170 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.7370 0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2320 -1.4570 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.0540 -0.8010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > -6.32 $$$$ Molecule240 junmei 3D 23 25 0 0 1 0 0 0 0 0 1 V2000 -0.4680 -1.2220 -2.1460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0340 -0.8670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5830 0.7180 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6470 1.7780 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 0.0600 1.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6290 0.5210 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.4330 0.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2340 1.0360 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 2.5400 1.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 2.2830 -0.2940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.2830 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -0.1580 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -0.2300 -2.2320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.6340 1.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -2.1430 1.4170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.0890 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -1.7660 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.0790 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -1.7300 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.1200 -0.8110 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0050 -0.1160 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 1.0510 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.7430 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > -5.46 $$$$ Molecule241 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.9520 -3.1720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 1.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.3700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -1.5860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.5860 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 3.1720 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > -5.43 $$$$ Molecule242 junmei 2D 13 14 0 0 0 0 0 0 0 0 1 V2000 1.8370 2.5480 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.1690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 1.6490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 0.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -0.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.2490 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.8750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > -4.98 $$$$ Molecule243 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2860 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.8640 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.8650 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.8650 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.8630 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -1.9410 1.9400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -1.9480 1.9480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.8650 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.8640 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.8640 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.8650 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 1.9500 1.9460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 1.9430 1.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -1.9430 -1.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.9500 -1.9460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 1.9480 -1.9480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 1.9410 -1.9400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -11.62 $$$$ Molecule244 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2970 -0.0040 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -0.0020 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 1.2150 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.2180 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0010 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -1.2170 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -1.2170 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -2.7360 -0.2360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -2.7420 -0.2650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.0020 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -0.1380 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.1350 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 0.0080 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.1490 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.1460 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.2540 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 0.3300 -2.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 0.0120 -0.1290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.3090 2.6410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.3100 2.7240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.7440 0.2400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 2.7310 0.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -10.26 $$$$ Molecule245 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2570 -0.0010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -1.1820 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.1830 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 1.1830 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.1810 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 2.6560 -0.6920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 2.6660 -0.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.3100 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.3100 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.3100 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.3110 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 0.7000 2.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 0.6910 2.6330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -0.6920 -2.6330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -0.6990 -2.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -2.6650 0.6950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -2.6560 0.6920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -10.41 $$$$ Molecule246 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2690 0.0000 -0.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 0.0000 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -1.2210 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -1.2230 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.0000 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.2230 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 1.2210 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 2.7450 -0.0440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 2.7550 0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 0.0000 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0010 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 0.0000 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 0.0010 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 0.0000 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.0010 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.0010 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.0000 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.0010 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 0.0000 0.1650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 0.0010 -2.7400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -2.7550 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -2.7450 -0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.92 $$$$ Molecule247 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2390 0.1190 -0.3860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 0.0780 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 1.2720 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.2410 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.0110 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -1.1830 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -1.1490 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -2.6380 -0.6340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.7190 -0.4300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.0210 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.3370 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -0.3670 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.6060 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.0820 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -0.1080 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.2380 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 0.2690 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 0.5140 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 0.5980 -2.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -0.6690 2.7420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 2.7360 0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.8030 0.0880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.94 $$$$ Molecule248 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2550 0.0000 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.2190 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.2220 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -1.2220 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -1.2190 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -2.7400 -0.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -2.7540 -0.2360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.4980 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -0.8750 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.4990 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -0.8810 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 0.0000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 0.4990 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 0.8810 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.4980 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.8750 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.7540 0.2340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 2.7400 0.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -7.92 $$$$ Molecule249 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.2440 3.3820 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 1.6280 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 1.0350 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.3690 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -1.1840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.5890 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.8170 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 1.5660 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -1.5680 0.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -2.5430 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -3.1010 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.1190 0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 2.0450 0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 M END > -4.28 $$$$ Molecule250 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.4410 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.8610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 1.7870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 1.7870 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -1.8600 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 3 0 0 0 0 12 13 3 0 0 0 0 M END > -5.64 $$$$ Molecule251 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.2870 3.0460 0.1320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.4850 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.2940 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -0.9530 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.9970 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 0.1660 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 1.4190 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 2.8950 0.4500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.1130 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -0.0380 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.9700 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.0640 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 0.8020 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -2.1800 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.9530 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -2.4300 0.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 0.3650 -0.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > -4.02 $$$$ Molecule252 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9280 2.3980 0.3000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.9580 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.0800 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.0790 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -1.3550 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.4700 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -2.4480 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.3190 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 -0.5030 0.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -2.8230 -0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.0370 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 0.0740 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.1860 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 0.2610 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.2240 -1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 0.2820 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.1130 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 0.0850 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 0.4010 -0.5870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 0.2330 2.3350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -0.0160 2.6630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 2.6810 0.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.3 $$$$ Molecule253 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9580 -2.1950 -0.8960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.8400 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.9990 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.0900 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.3400 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.4910 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 2.4450 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.4060 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 0.6340 -0.1840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.7160 0.7820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.0620 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.6490 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -0.7920 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -1.2400 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.3520 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.2420 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 0.3860 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.8400 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.8080 -2.3600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -0.5460 0.1910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.1740 2.5630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -2.5490 -0.8180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.92 $$$$ Molecule254 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9600 2.2870 0.1390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.8770 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.0390 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -0.0960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.3890 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -1.5440 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -2.5350 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.4170 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.6510 0.1500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -2.8290 -0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.0600 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 0.1170 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.2710 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 0.3160 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.3690 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 0.4880 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 0.3130 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.3880 -2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.1590 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 0.1160 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 0.0000 2.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 2.6600 0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -7.43 $$$$ Molecule255 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.8600 -2.5200 0.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -1.0640 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -1.1140 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.0600 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.2810 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 1.3200 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 2.2520 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 0.1560 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2880 0.2480 -0.3970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 2.7490 -0.6810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.0150 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -0.6960 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -1.2010 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.7440 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.0720 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 0.6410 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.1570 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 0.6840 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 1.2260 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 -0.1110 0.4210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -1.6410 -1.9840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -2.6250 0.6460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.66 $$$$ Molecule256 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -3.0480 -1.0360 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -0.3420 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -1.1830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.7880 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.6190 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 2.6930 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 1.0590 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.1270 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.5150 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -1.3730 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -2.3260 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -2.9310 0.0140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > -3.1 $$$$ Molecule257 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.2010 0.3940 0.7070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 0.8080 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -0.1960 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.1620 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 1.5300 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 2.5140 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 3.5540 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 2.1600 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 2.9310 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 2.0660 -0.3670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -0.8130 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.4900 0.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -2.1380 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -2.6930 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -1.5060 0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -1.9670 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.4190 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -1.8790 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -3.0190 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.7 $$$$ Molecule258 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7860 -2.2340 1.4430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.9830 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.0490 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 1.0700 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 1.0410 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 1.8220 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.0130 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -1.0070 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -2.2110 1.6690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.0130 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -1.0070 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.9830 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 0.0490 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 1.0700 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 1.0410 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 1.8220 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 2.3870 1.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 0.0790 0.1310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -2.2340 -1.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -2.2110 -1.6690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 2.3860 -1.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 0.0790 -0.1300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -9.16 $$$$ Molecule259 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.9130 -2.1770 -1.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -0.8510 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.3890 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 1.4530 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 1.2750 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 2.0880 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 0.0430 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 -1.0280 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -2.5440 -1.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.1220 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 0.6400 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 0.5040 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.3790 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -0.4850 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.1320 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -1.8090 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.0000 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -1.5670 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 1.4190 -1.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 1.6610 -2.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 3.0090 0.6320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 0.6100 -0.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.42 $$$$ Molecule260 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.8080 -2.5440 0.5770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -1.1000 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.1210 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 1.2790 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.2130 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 2.1000 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.0010 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -1.1650 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -2.6690 0.7930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -0.0460 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 0.7150 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.7010 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.2650 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.0550 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -0.8060 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.3880 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.7970 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -1.3590 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.0680 -0.2750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 1.5850 2.2810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 2.8150 -0.6250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 0.2030 -0.0790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.39 $$$$ Molecule261 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.8410 2.2310 1.2000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 0.9140 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.2710 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.3390 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.2100 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -2.0300 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -0.0130 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.0390 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 2.4560 1.2670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 0.0840 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 0.9900 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.0560 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 1.7480 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 0.2100 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 0.2710 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -0.7240 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.7940 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -1.5120 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -1.8000 1.6770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 1.9610 -2.0690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -2.8390 -0.8890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -0.4270 0.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.68 $$$$ Molecule262 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.7710 2.5340 -0.6630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 1.0930 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -0.1300 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -1.2860 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -1.2160 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -2.1010 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 0.0000 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.1620 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 2.6690 -0.8050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 0.0490 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -0.7110 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.6930 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -1.2550 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 0.0640 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.0720 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 0.8130 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 1.3940 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.8020 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.3640 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -1.5820 -2.2590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -2.8250 0.5410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -0.2180 -0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.21 $$$$ Molecule263 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.6830 -2.8020 -0.2860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -1.2880 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.1070 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 1.1120 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.1420 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 2.0790 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.0400 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.2570 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 -2.6950 -0.8470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.0210 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -0.8320 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -1.5490 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -0.7410 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.2350 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 1.1190 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 1.8780 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.0200 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.7020 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 0.3780 -0.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 -1.8360 1.6690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 2.6070 0.6970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -0.1460 0.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.82 $$$$ Molecule264 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.7470 2.6830 0.1740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.1920 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -0.0440 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -1.2400 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -1.1960 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -2.1210 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 0.0350 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 1.2360 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 2.7660 0.5590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.0390 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -0.8430 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.4730 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -0.8860 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -1.5500 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -0.0670 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.0990 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.7860 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.4020 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.8270 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 1.4500 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -2.7980 -0.2050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 -0.0980 -0.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -7.16 $$$$ Molecule265 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.1180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 1.5280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -1.6650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.6650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.5280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 M END > -5.65 $$$$ Molecule266 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 0.1540 -3.1870 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -1.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 2.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.3260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 1.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 1.2380 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.9340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.15 $$$$ Molecule267 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5720 -1.9590 -1.9520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.8660 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.8660 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.8620 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.5240 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.8620 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -1.5240 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 0.0000 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 1.9590 1.9520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.8640 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.8600 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.5210 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -0.8600 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -1.5210 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.8640 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -1.9550 1.9560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2770 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 1.9550 -1.9570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -8.71 $$$$ Molecule268 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5420 1.8110 -2.0910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 0.8000 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.7990 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -0.7960 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -1.4080 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.7960 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.4080 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -1.8090 2.0920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.9240 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.9210 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -1.6250 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -0.0010 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 0.9190 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 1.6240 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 0.9240 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.0930 1.8090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -2.0920 -1.8090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -7.32 $$$$ Molecule269 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5890 2.7520 0.3660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 1.2170 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -1.2180 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -1.2100 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -2.1390 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 1.2110 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 2.1400 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 0.0010 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.7540 -0.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 0.5940 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 1.0440 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.5960 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.0530 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.0010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -0.5950 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -1.0520 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.5950 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -1.0460 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -6.14 $$$$ Molecule270 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3830 2.7630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.0210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -2.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 2.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.1690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -2.7680 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 0.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.34 $$$$ Molecule271 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -4.1070 1.6660 -1.3460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 0.5560 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 0.7840 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -0.1190 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -1.2350 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -1.9190 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.4600 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -2.3220 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -0.5660 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -0.8750 0.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 0.1190 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.7840 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -0.5560 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.5670 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.4600 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 2.3220 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 1.2340 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.9180 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.8760 0.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -1.6660 -1.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -2.1250 -1.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 2.1240 -1.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.01 $$$$ Molecule272 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 4.1210 -1.5410 1.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.4500 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.7460 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 0.1430 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.3120 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.9860 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.6050 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 2.5070 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 0.7260 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 1.1190 -0.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.1590 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 0.6740 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 0.3840 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -0.7250 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 -0.9500 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.5510 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.4010 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.2660 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -1.8950 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 1.3860 1.2910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.9970 1.6840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -2.1560 1.5480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.05 $$$$ Molecule273 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9370 2.0680 -1.2420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 0.8760 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 0.9010 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.0680 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.0460 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -1.7770 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -1.0710 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -1.8290 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.1100 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 -0.1670 0.6270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.0270 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -1.0990 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -1.0550 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -1.8660 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.0410 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.1080 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.0670 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 1.8770 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 2.4910 1.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 0.0620 -0.2410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -2.4400 -1.4730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 2.0630 -1.7590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.32 $$$$ Molecule274 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -4.0270 2.0700 -0.8870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.7880 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.9500 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.0900 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.2780 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.0700 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -1.4380 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -2.3560 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -0.4070 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -0.6370 0.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 0.0680 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -0.7800 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.6390 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.2740 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.3310 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.1700 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 1.9180 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.0360 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 1.6720 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.5000 0.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -1.9310 -1.9760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 2.3980 -1.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.8 $$$$ Molecule275 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.8990 -2.1040 -1.2150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.9020 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.9170 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 0.0610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.0380 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.7750 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 1.0530 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.8110 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 0.0840 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 0.1280 0.6500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.0300 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 1.1080 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 1.0770 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 1.8870 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.0130 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 -0.0250 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -1.0830 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.0570 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -1.8710 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 -2.4420 1.0680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 2.4390 -1.4860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -2.0780 -1.7490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.91 $$$$ Molecule276 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9190 -2.4250 -0.4980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.0210 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -1.0840 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.0480 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 1.2470 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 2.1240 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 1.3080 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 2.2310 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.1720 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 0.2780 0.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 0.0030 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -0.9940 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -1.7390 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.0130 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -0.0070 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 1.0160 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 1.7990 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.0280 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 1.8170 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 0.0000 -0.2450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -2.2840 1.3750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -2.5040 -1.1140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.05 $$$$ Molecule277 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.5900 -2.6510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 0.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.1280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.1280 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -2.6510 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > -4.57 $$$$ Molecule278 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.7980 -2.6100 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 2.3030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 2.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 0.1540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 0.2370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -0.5780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -2.6220 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.67 $$$$ Molecule279 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5050 -2.3000 1.5700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -1.1520 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.0650 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.8500 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 0.6880 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 1.3840 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -0.3850 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.5050 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.3030 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -2.1240 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 2.1790 -1.6810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 0.0880 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 1.0250 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.1630 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 1.8750 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 0.3700 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 0.4850 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.5690 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.7100 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -1.4310 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 -1.5630 -1.5710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.9980 2.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -6.8 $$$$ Molecule280 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5720 1.9600 -1.9520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.8660 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -0.8660 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.8610 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -1.5210 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.8620 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 1.5210 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -1.9590 1.9530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 0.8640 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.8600 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 1.5180 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.8600 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -1.5180 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.8640 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.9550 -1.9570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 1.9550 1.9570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -7.39 $$$$ Molecule281 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6500 2.7530 -0.3650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 1.2180 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.2180 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -1.2090 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -2.1350 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.0010 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 1.2110 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 2.1370 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -2.7540 0.3650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 0.5940 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 1.0440 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.5950 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.0540 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.5960 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -1.0540 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 -0.5950 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -1.0450 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 0.0000 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.14 $$$$ Molecule282 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6210 2.7530 -0.3650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.2180 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -1.2180 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -1.2100 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -2.1350 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.0000 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 1.2100 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 2.1360 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.7530 0.3660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.5960 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.0470 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 0.5970 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 1.0540 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.0000 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -0.5970 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -1.0540 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.5960 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -1.0480 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -5.21 $$$$ Molecule283 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.4920 -2.4570 0.1310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.2480 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.1370 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 1.0640 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 0.6030 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 1.3060 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -0.7720 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -1.1190 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.6940 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -2.7500 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 2.8050 0.0990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 0.6140 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -0.0690 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 1.5900 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.6850 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 1.3060 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.1 $$$$ Molecule284 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.1590 2.7620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -2.7620 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 3 0 0 0 0 M END > -4.24 $$$$ Molecule285 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.8440 1.1540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 1.0940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 0.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -1.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.2790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 2.4610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.9700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.79 $$$$ Molecule286 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 -3.0380 -2.4200 -0.0970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -1.3710 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.0370 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 0.8330 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 1.9110 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.2310 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -1.1680 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.9670 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -3.0440 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -1.7370 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -2.7370 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -1.0730 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.8800 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.7450 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 0.1940 -0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -0.0110 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 1.2070 -0.0680 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 2.3020 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.7140 1.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 0.8240 -0.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 0.4650 -1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 0.3810 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 2.5020 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 2.8480 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 2.7040 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 20 23 1 0 0 0 0 20 21 2 0 0 0 0 20 22 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.62 $$$$ Molecule287 junmei 3D 40 42 0 0 1 0 0 0 0 0 1 V2000 -5.5200 1.8620 0.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 1.0910 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -0.3140 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -0.8820 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -1.9550 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.0610 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 1.3340 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.9090 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 2.9850 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 2.1100 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 3.1180 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 1.6350 -0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5880 2.2050 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.1820 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.6180 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -1.8340 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.3830 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 0.0100 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -0.5000 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.2090 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -1.4080 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -1.7970 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.8170 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -2.5180 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.3040 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.5970 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.8470 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.8820 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 0.8000 2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.4700 3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 1.9550 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.6820 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 1.3990 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 3.0230 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -1.3860 0.0790 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 -1.1260 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 -1.1220 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -3.0090 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 -3.1570 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 -3.5060 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 38 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.78 $$$$ Molecule288 junmei 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 -3.6350 -2.4960 -0.0100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2810 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 0.1000 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.0310 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 2.0870 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 0.5990 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.7800 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.7130 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -2.7690 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -1.1930 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.1620 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -0.3260 0.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0030 -0.5160 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 1.0800 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 1.7640 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 1.5230 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 2.7310 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -0.6390 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.4130 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 -1.7020 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 0.1560 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 -0.1490 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.2250 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 -0.0430 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 0.7150 -0.2470 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -0.0350 -1.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 2.1030 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 0.5670 1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9760 0.8680 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.3320 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -3.29 $$$$ Molecule289 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -2.8100 -2.6110 -0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.5530 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.1460 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 0.6560 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 1.7330 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 0.0620 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.3380 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -2.1390 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -3.2160 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.9450 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -1.3450 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 -1.9190 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.0080 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 0.3360 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.0590 -0.0370 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 1.8850 1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.8840 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 0.6320 -0.0360 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 0.2290 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 0.2210 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 2.3110 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 2.6540 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 2.5420 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 18 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.05 $$$$ Molecule290 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5440 1.9530 1.9470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.8670 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.8630 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.8640 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.8670 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.8660 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.8620 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.8620 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.8660 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.9500 1.9500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -1.9260 1.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 1.9260 -1.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.9510 -1.9490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.9530 -1.9470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.9290 -1.9220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 1.9280 1.9210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -9.15 $$$$ Molecule291 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5390 -2.7590 -0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.2250 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -1.2220 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.0040 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.0060 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.2150 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 1.2220 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -0.0010 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 0.0010 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -0.0070 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -0.0050 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 0.0050 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.0070 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 0.0130 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.0210 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.0110 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.0180 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -0.0150 -2.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -0.0190 -2.6120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.7570 -0.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 2.7170 -0.4900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 -2.7270 -0.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > -8.6 $$$$ Molecule292 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5400 -2.7570 0.0740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -1.2210 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -1.2140 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 0.0060 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.0080 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 1.2240 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 1.2260 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.0010 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.0010 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.0210 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.0240 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.0400 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.0070 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -0.0090 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.0140 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 0.0170 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.0320 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.0360 2.3840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -0.0420 -2.8240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 2.7590 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 2.7280 0.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -2.7160 0.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -7.42 $$$$ Molecule293 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8190 -1.2700 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.4130 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.9960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.6730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.4590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -1.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -2.5130 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -3.0190 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -1.3240 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.8410 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 1.9270 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > -3.37 $$$$ Molecule294 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2440 0.6100 0.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.3930 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.7230 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.8750 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.7190 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.0740 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 1.1960 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 1.3450 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 2.1920 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.3520 -1.6350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.0740 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -1.1960 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -1.3450 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -2.1920 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -0.3930 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.7230 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.8750 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.7190 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.9290 1.5180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -0.6100 0.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.3520 -1.6350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -1.9290 1.5190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.56 $$$$ Molecule295 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.1910 -0.7920 0.0980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -0.5130 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.6210 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 0.8220 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 1.6800 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.0950 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.2360 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.4340 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -2.2950 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -2.3560 -1.6480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 0.1010 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.2490 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.4490 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 2.3140 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 0.5230 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.6890 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -0.6150 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.8210 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -1.6850 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -1.7710 1.5330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 2.3760 -1.6240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.7890 1.5020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.89 $$$$ Molecule296 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2520 0.6210 -0.2900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 0.4080 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.8510 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.9940 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.9590 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 0.1130 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.3680 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.5070 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 2.4620 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 2.7240 0.9770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.0570 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 0.7880 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.5790 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 0.5930 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.4780 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.3510 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -2.1810 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.1480 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -1.8240 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -0.7510 0.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 1.6790 -1.5770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -2.2500 -0.7880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.39 $$$$ Molecule297 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2280 0.4940 0.0700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 0.3330 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.9310 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.0320 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -2.0070 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.1220 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3890 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 1.4840 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 2.4500 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 2.8400 -0.6040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.0160 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.9940 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -1.5960 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -1.1740 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -1.9120 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.3930 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.5300 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.5570 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 1.1440 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 0.7340 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 1.4320 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -2.3920 0.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.27 $$$$ Molecule298 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7270 -1.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -1.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 1.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 1.6070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -5.56 $$$$ Molecule299 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 5.1020 -0.8400 1.0280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.1330 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -0.2690 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 0.3020 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.1850 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 1.0230 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.1300 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.5590 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.6420 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.8870 2.2060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.5310 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 2.8250 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 3.1200 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 4.0570 -0.5290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.6460 -1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.0630 -0.0550 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 1.1610 0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -0.8680 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -2.0530 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -1.8380 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -2.4850 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -2.7720 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.8760 -0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -1.3620 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.9600 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -0.5300 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -1.9850 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -1.1570 -2.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.52 $$$$ Molecule300 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -4.7640 0.4770 -0.4070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.3450 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -0.9130 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.9920 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -1.9550 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.1780 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.4360 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 1.5170 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 2.4830 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 2.9100 0.4090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.0960 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.2400 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 0.5100 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -1.2190 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.2910 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.5490 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -1.2770 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -1.2200 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -2.3930 0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > -2.96 $$$$ Molecule301 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 0.1110 3.8890 -1.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 2.7520 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.5460 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.5020 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.4280 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.6780 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 1.9350 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 2.9500 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 3.8770 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 2.2200 0.3260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.3130 1.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -1.3910 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.7690 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -2.5370 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -3.3950 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4290 -2.2170 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -2.8340 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -1.0040 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -1.8840 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -0.2520 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -0.6130 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 1.3540 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 0.3000 0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 0.4230 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 1.6520 0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 2.2310 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 3.3690 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.4970 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 -0.3540 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -0.5870 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.6620 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8040 -1.0420 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -1.9550 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 -2.6230 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -2.1040 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -2.2160 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 -0.1450 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 0.8830 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -0.2540 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 -0.8120 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -5.69 $$$$ Molecule302 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8450 1.8340 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.5600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -1.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 2.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 1.5650 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -1.5120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -1.0910 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -1.3760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.21 $$$$ Molecule303 junmei 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 5.9060 -0.6390 0.8430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -0.6040 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 0.6170 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 0.6170 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 1.5510 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -0.5920 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.8140 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -1.8170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -2.7560 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -3.3400 -0.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -0.5930 -1.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.2810 -0.0420 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.2790 -1.3870 1.6970 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.7740 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -1.2920 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -2.1680 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 -1.6030 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -0.2490 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.6550 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -0.0010 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 0.6530 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.5240 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 1.8580 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.6980 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 2.3260 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 2.1630 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 2.0220 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 3.3880 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 2.1470 0.1440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -5.75 $$$$ Molecule304 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 4.9640 0.5240 -0.6530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 0.4040 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.8510 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -0.9190 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.8810 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 0.2550 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.5100 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 1.5810 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.5440 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 2.9920 1.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.1860 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.1370 0.0990 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 0.0260 0.7110 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.8690 -1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.9990 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 2.5710 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 1.6850 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.6330 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -1.6210 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -2.7780 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -2.8240 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -3.6590 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -2.7710 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -2.3380 -0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -5.72 $$$$ Molecule305 junmei 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -4.8020 -3.3450 0.1460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.6360 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.6210 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 0.7230 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 1.5040 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 1.0700 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 0.0590 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.2920 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -2.0980 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 0.3680 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.4750 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.5450 1.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.4400 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -0.3240 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.0880 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.6590 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -0.4440 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -1.3360 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.4210 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.6030 0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 0.6400 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.7810 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 1.5100 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.5960 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 0.9330 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.2900 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -0.4030 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -0.8370 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 0.0670 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -1.6030 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -1.4370 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4060 -1.9640 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0090 -0.6770 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -2.1550 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 2.4000 0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 2.9260 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 2.3880 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 2.8910 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 3.9690 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6600 -0.8850 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3030 -0.1130 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0300 -1.8230 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 M END > -3.18 $$$$ Molecule306 junmei 3D 32 33 0 0 0 0 0 0 0 0 1 V2000 -1.8180 2.8720 -0.3130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.1510 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.2210 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.1400 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.8360 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -1.5930 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -0.6680 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 0.7020 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.4300 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.0840 -0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -2.0580 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.2900 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 0.4240 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -0.9640 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.4210 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -0.1450 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 0.7720 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 0.5730 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 2.0210 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 2.9690 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 1.7960 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.5320 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -2.9390 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -3.7830 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -3.3320 0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -4.2670 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 0.7470 0.4930 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 -0.3950 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 1.6420 1.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.5390 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.9270 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 1.7540 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 21 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 27 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.66 $$$$ Molecule307 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.2500 -1.8870 -0.2450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -0.7000 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.6730 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 1.5940 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 2.6510 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 1.1460 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.1940 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -1.1290 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -2.1800 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -0.6250 -0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -1.0080 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -0.1660 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -1.8330 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -1.3410 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.0630 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 1.6790 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 1.2550 0.1070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.53 $$$$ Molecule308 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -5.8450 1.1820 0.1130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 1.1130 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -0.1140 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -0.1160 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.0660 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 1.0910 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.3170 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 2.3180 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 3.2600 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 3.5220 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 3.4660 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 1.0510 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.9500 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -0.0320 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.8430 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -0.2140 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.5200 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 -1.7360 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -2.7250 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.6640 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -0.8310 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 0.6160 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 1.4200 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 0.8430 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 2.1440 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 2.0350 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 2.9330 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 2.4420 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.6840 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.4960 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -2.8060 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -3.6100 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -1.6790 0.0870 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -2.7730 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 -1.8100 1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 -1.7330 -1.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 -1.6880 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5990 -2.5630 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 36 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > -3.79 $$$$ Molecule309 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6340 2.5010 1.2400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 1.1600 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.1940 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.0910 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.1200 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.0510 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.0870 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 -1.9580 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.0100 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.0290 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -0.9910 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -1.0460 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -1.7680 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -0.1590 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.7970 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.8530 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 1.5720 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 1.9180 -1.6840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 -0.2540 0.1460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -2.0470 2.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -2.4240 -1.3600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 2.5980 0.7720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -8.6 $$$$ Molecule310 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6200 2.5730 -0.9650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 1.1190 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.0720 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -0.1000 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -0.1340 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -1.2280 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.1850 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -2.0520 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -0.0130 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 0.0080 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.5990 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.6100 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 1.0630 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.0300 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.5690 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.0140 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.5870 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -1.3110 -2.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.0480 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.3000 2.4430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -2.6890 0.9440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 2.4610 -0.8560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -8.71 $$$$ Molecule311 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.7910 0.0500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.2600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.1710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 -2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -2.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -3.3380 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -2.5850 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -2.5840 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1570 0.0450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -0.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 2.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 2.6810 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 3.4310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 2.6810 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -2.8 $$$$ Molecule312 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.1190 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -2.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -2.7570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.7580 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > -4.63 $$$$ Molecule313 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 0.7450 2.1820 -0.5840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 0.8600 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.1390 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.0850 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 0.3000 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -1.2450 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5310 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -2.5670 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -0.4920 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.8420 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -1.9690 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.0030 0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -0.3180 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.5360 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 0.5360 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 -1.1790 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -2.5510 -0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 2.3920 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 2.5200 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 3.2120 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.26 $$$$ Molecule314 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.6250 2.0280 -0.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 0.7680 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.1190 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.1160 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 0.3860 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.2350 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -1.5920 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.6430 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -0.6050 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.0260 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -2.1730 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -0.2050 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -0.6180 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -2.4790 -0.0510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.3970 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.5760 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 3.1850 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.47 $$$$ Molecule315 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.9770 0.1080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.0340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.4540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.3900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -0.5180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -2.7650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2.67 $$$$ Molecule316 junmei 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 -4.1260 1.2820 2.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 1.0650 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 0.3760 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.2140 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.3320 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.7490 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 1.4250 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 1.8200 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.5850 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 2.1070 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.5480 -1.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7700 1.7950 -1.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 2.6230 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 1.6950 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 0.3880 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -0.3120 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -1.6470 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -2.1920 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -2.2570 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -3.2790 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.5320 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -1.9990 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -0.2000 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 0.3630 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 2.6210 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 0.0250 -2.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.8610 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.3280 -0.7050 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.9440 -1.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 0.7110 -0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -1.4930 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5600 -1.8600 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -2.1580 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 25 2 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 28 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.45 $$$$ Molecule317 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.4750 -2.2830 1.7120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.0570 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -0.0550 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 1.0060 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.7930 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.0340 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 0.0110 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.0230 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -1.0250 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.7880 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 2.3410 -1.0780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.0550 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -1.0570 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -1.0250 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -1.7880 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.0100 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.0230 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.0330 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 1.0060 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.7930 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 2.3410 1.0780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -2.2830 -1.7120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -7 $$$$ Molecule318 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.1840 2.6720 1.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.3950 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.1500 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -0.9010 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -1.8650 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -0.6960 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 0.5570 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 0.7230 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 1.5950 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 2.5440 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -2.0010 -0.7980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.0850 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 0.5850 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 0.3220 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.8320 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -0.6190 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.8140 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -1.3200 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -2.0560 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.0630 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -1.6060 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9420 1.6510 -2.1500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -6.02 $$$$ Molecule319 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6740 2.6810 -1.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 1.2140 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.0570 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.1530 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -2.0470 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -1.2030 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -0.0430 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 -0.0720 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 1.1570 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 2.0330 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -2.7070 0.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.0830 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.9240 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.6770 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.9360 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.0470 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 0.0450 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 1.0310 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.7740 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.0400 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 1.7720 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -2.1740 -1.2070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -6.01 $$$$ Molecule320 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.4900 2.8430 0.5790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 1.3750 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.1170 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -1.0510 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -2.0200 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -0.9670 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.2860 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 0.3580 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 1.4500 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 2.4050 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -2.4250 -0.2930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 0.0000 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.9640 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.5720 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.1220 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -1.8510 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.3320 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.6020 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.1970 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.7560 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 1.4420 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -0.5270 -0.0900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.25 $$$$ Molecule321 junmei 3D 40 42 0 0 1 0 0 0 0 0 1 V2000 -6.0350 -0.9280 -1.0570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.1300 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -0.0290 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -0.2470 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 0.6040 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -1.5520 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.6410 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -3.6550 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -2.4290 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -3.2770 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.7810 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -2.9430 0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -0.7500 0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.1940 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -0.9390 0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -0.0180 1.8290 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0070 -0.5600 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 1.2140 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.4690 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.0690 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.7330 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.4700 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.1030 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.0470 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.4960 -2.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.9760 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 0.7390 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.2080 -3.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 1.3610 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 2.3110 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 0.3750 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.9380 3.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.0000 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.5220 3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.6460 -0.3480 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 1.7430 0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 1.9520 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 2.7670 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 3.5940 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 2.5780 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 29 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 38 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.59 $$$$ Molecule322 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.8180 1.2790 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -1.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 2.9390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -0.0040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -0.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.6210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -1.5610 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.5830 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -1.5620 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.57 $$$$ Molecule323 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.9340 -1.9200 1.7970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -0.8320 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.8250 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 0.0400 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 0.0490 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 0.8980 -1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 1.5580 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.8980 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.0320 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.0320 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -0.8310 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.8240 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 0.0400 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 0.0480 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.8970 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 1.5570 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.8970 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 1.9870 2.0310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -1.8850 -1.1260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -1.9180 -1.7990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.9880 -2.0300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -1.8850 1.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -8.65 $$$$ Molecule324 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.9460 -2.5140 -0.8090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.9310 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -0.7100 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.5590 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 0.7330 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 1.6110 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 2.5820 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 1.4020 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.1250 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.0860 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.6980 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -0.9010 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -1.3680 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.4960 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.1240 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.3280 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.8010 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 0.6490 -2.3290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -0.7640 0.2330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.1800 2.5680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.7380 0.7650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -2.0020 -0.9130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -8.65 $$$$ Molecule325 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.9130 -2.6240 0.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -1.0070 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -0.8270 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 0.4620 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 0.6050 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 1.5750 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 2.5620 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.4070 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.1130 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.0570 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.4640 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -0.6310 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.9390 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -0.3930 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 0.0200 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 0.2090 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.1890 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 0.5050 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -0.6020 0.1940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.7300 -2.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 2.8260 -0.3140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 -2.1980 0.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.43 $$$$ Molecule326 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.0580 -2.5830 0.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.9260 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -0.6670 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.6540 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 0.8570 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 1.7210 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.7320 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.4760 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.1480 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -0.1020 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.7700 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.0880 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -1.0180 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.5300 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.5960 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.7860 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.0720 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.3950 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.3190 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.8240 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 2.8450 -0.2940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -1.9770 0.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -6.29 $$$$ Molecule327 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -0.8910 -2.5510 0.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.8180 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -0.3080 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 1.0560 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.4490 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.9130 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.9570 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 1.4200 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.0530 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.4730 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 0.2720 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -1.3540 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.8230 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.2180 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -1.8130 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.9520 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 2.5490 0.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -1.3570 -0.3300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -3.08 $$$$ Molecule328 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.8360 2.3180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -2.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 0.9570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 2.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -0.1430 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.5410 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2.64 $$$$ Molecule329 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.8180 -2.1680 -1.2090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -0.8840 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 0.2320 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.2610 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 2.1260 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.1700 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.9660 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 0.0390 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.9680 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -1.8010 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.0250 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.1800 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -1.2250 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -2.1010 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -0.1260 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.0370 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 1.8930 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 1.0880 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 1.9820 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -0.1900 -0.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.4950 1.3210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2470 0.3680 0.1540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.8 $$$$ Molecule330 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7260 -2.2340 -1.3240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.9690 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.0160 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.0080 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 1.7540 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 1.0290 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.7690 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.0750 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -0.9420 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.6940 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 0.0630 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.2260 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 1.1840 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 2.0640 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.0070 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -0.0240 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.1720 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.1380 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -2.0350 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -2.6650 0.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 2.6810 -1.0360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.0120 0.4170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.25 $$$$ Molecule331 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.9370 1.9370 -1.1680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.6980 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 -0.4510 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.4210 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -2.2940 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.2530 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 -1.9850 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -0.1290 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.8600 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 1.7390 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 0.0670 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.9430 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.7280 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -1.4900 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.4870 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.6440 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 1.5050 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 2.4450 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 1.2990 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 2.0860 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -2.3890 -1.3270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -0.6850 0.2140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -6.29 $$$$ Molecule332 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.0280 -2.0520 -0.7930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -0.7100 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.5600 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.5940 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 2.5670 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.3740 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 2.1810 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 0.1120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -0.9230 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -1.8860 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.1120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.9230 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.8860 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 0.7100 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.5600 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -1.5940 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -2.5670 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.3740 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.1810 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 -0.8250 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -1.7530 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.1350 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 2.0520 -0.7930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.8250 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.7530 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 0.1350 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.92 $$$$ Molecule333 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.8880 -2.3260 -0.4290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.9050 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 0.3570 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.4800 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 2.4510 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 1.3480 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 2.2240 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.0890 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -1.0340 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -2.0030 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -0.0460 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.2290 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -2.0360 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -1.3630 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -2.2700 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.3150 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -0.4170 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.8670 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 1.6720 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.0010 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.9040 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 0.5510 0.0880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.39 $$$$ Molecule334 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7370 2.2690 -1.6110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.9940 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.0280 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.0800 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.8520 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -1.1250 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -1.9380 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -0.1110 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.9430 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 1.7120 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -0.1690 0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.0280 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.9940 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.9430 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.7120 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.1120 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 1.1250 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 1.9380 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 1.0800 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 1.8520 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 0.1690 0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.2700 -1.6100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -6.51 $$$$ Molecule335 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5750 -1.8650 -2.0980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.9390 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.0100 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 0.7760 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 1.4680 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 0.6530 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.2630 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 -0.2660 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -1.0560 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -1.7510 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2340 -0.4180 0.3360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.0870 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 1.2980 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 1.3810 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 2.2970 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 0.2710 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6060 0.3470 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -0.9330 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 -1.0220 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.9420 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -2.3180 0.8140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 2.6790 -1.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -6.57 $$$$ Molecule336 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7760 2.7030 -0.7600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.1830 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 0.0090 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -1.2240 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -2.1340 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -1.2860 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -2.2370 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.1150 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 1.1120 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.0040 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 -0.1910 0.1700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 0.0440 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.8990 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -1.6100 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.9030 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -1.6190 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.0210 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 0.9370 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.6360 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.9380 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.6140 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 0.0170 0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.21 $$$$ Molecule337 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.7150 -2.7100 0.7690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -1.1980 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.0170 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.2100 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 2.1240 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 1.2580 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 2.2030 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.0790 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.1420 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -2.0390 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.1380 -0.1350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -0.0370 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 0.9150 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.6200 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.9350 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.6540 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.0180 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 0.0320 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.9080 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -1.6000 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.9260 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.6100 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -5.25 $$$$ Molecule338 junmei 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 -0.3770 -0.9140 2.8500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -1.5030 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.6620 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.2520 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -0.6660 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -2.6300 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -3.0580 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -3.4440 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -2.8820 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -3.5180 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -5.1640 -0.5140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.8510 0.3740 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5090 1.3980 1.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 2.1120 0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 2.9520 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 2.5940 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 2.8450 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 3.4520 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 1.4920 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 1.2050 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 0.3920 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 1.7980 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 0.6170 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 1.4260 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.0180 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.2760 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 0.3060 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -1.0980 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 -0.6830 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.2190 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.3040 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.8810 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 0.5820 0.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.1100 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.3430 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 0.5590 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.7230 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.6330 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -1.3470 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 30 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > -3.49 $$$$ Molecule339 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.0990 -2.2970 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 1.3830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.8650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.6670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 0.7770 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > -3.59 $$$$ Molecule340 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.0310 -2.6190 1.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -1.1070 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -0.6780 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 0.5160 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 0.8300 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.3080 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 2.2280 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.8990 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.3120 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -0.6330 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 1.8870 0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.4770 -0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.7610 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -0.5070 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 0.1930 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.4020 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 0.6190 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.3290 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.6360 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.3710 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.6090 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 1.4910 1.1280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -0.9060 -2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -1.3600 -2.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.46 $$$$ Molecule341 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.8930 2.5800 -0.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.1950 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -0.1140 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.2140 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -2.2190 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -1.0120 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -1.8630 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 0.2930 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.3960 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 2.4000 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 0.5470 0.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.3110 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.6570 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.6220 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.1000 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 -0.7670 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.5150 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -1.0890 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 0.5800 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.8980 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.3290 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 0.4860 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 1.0690 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.2480 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.2420 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > -3.67 $$$$ Molecule342 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.2340 -2.7760 0.1630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -1.2150 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -0.0400 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 1.1990 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 2.0980 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 1.2720 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 2.2290 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 0.1040 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -1.1400 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -2.0400 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 0.1940 -0.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.1130 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 0.2690 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.3760 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 1.3070 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 0.1240 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 1.1160 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -1.1150 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -1.0980 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.51 $$$$ Molecule343 junmei 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 1.2720 -2.9420 0.3590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.1960 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -0.3510 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.0270 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.6720 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.5780 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 2.6410 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 0.7450 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.6450 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -1.2920 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 1.4300 -0.4000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -0.9000 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -0.7080 0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6500 -1.3060 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -1.2350 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -2.2880 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -1.1500 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.6700 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.7390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.4520 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.2430 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 2.1580 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > -2.45 $$$$ Molecule344 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.9220 -2.2660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.9670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 2.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -0.7760 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 0.8160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.1450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.55 $$$$ Molecule345 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 4.0850 2.1240 -0.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 0.6940 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -0.5660 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.6990 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -2.6740 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -1.5750 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -2.4690 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.3120 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.8150 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 1.7850 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -0.2280 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.2520 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -0.9050 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.4630 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 0.8850 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 2.0380 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.1950 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 0.7750 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 1.1120 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 2.2470 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -1.7030 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -0.7500 0.1280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.82 $$$$ Molecule346 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.5950 -2.1260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 1.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 2.5440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 1.9160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -0.5530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.9750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -3.24 $$$$ Molecule347 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -4.0260 2.0690 -0.6050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.0250 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -0.3040 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.1050 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -2.1100 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.5960 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -1.1960 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 0.7050 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.5280 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.5480 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 1.2550 0.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.2640 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 0.6540 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 1.3180 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.7560 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -1.5210 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -0.9120 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -0.9380 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -0.1740 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -1.9220 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -0.8660 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 -0.9650 0.2800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3 $$$$ Molecule348 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -5.3560 -1.8900 1.3160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 -0.6450 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 0.2580 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 1.2330 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 1.9150 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 1.3200 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 2.0490 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 0.4440 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -0.5520 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.2470 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.4680 0.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.3190 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 1.4090 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 2.4840 -0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.1350 0.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.1050 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -0.3450 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.0120 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -1.2790 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.4410 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -2.1760 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -1.0500 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -0.8670 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.1890 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -2.2770 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -2.4680 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -2.0960 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -3.1490 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 2.1080 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 2.4590 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.9570 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 1.6750 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 0.1710 -0.7690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 29 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -4.77 $$$$ Molecule349 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 4.0560 2.1010 -0.2800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.7840 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -0.5560 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -1.5760 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -2.6030 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -1.2720 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -2.0830 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.0620 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 1.0830 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 2.1110 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.4400 -0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 1.4370 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 -0.3210 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.5250 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 0.2910 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.7120 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 1.9430 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 2.3060 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 1.9970 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -0.4580 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 0.2080 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.1060 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -1.0690 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -0.9110 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 -0.5860 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -0.4210 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -1.9880 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -3.46 $$$$ Molecule350 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 4.6930 1.9890 -0.2820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.6780 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -0.6570 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -1.6840 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -2.7080 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.3860 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.2010 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.0540 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 0.9730 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 1.9990 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.3180 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 1.3140 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.4490 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.6520 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.1570 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -0.5980 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 0.0640 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -1.2440 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -1.2120 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 1.5770 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 1.8550 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 1.8090 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 2.1740 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -1.0600 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -3.8 $$$$ Molecule351 junmei 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 -0.0020 3.0020 1.3170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 1.5410 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 0.5250 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -0.7730 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.5880 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.0200 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.0140 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 0.0200 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 1.2850 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.0570 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -0.2840 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -1.2680 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 0.5510 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 1.7680 -0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 0.0000 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 -1.4380 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 -1.9590 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3300 -1.6800 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7120 -1.7950 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2800 0.8330 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 0.2360 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 1.5640 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4310 1.3580 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 0.7510 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.0600 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 0.4700 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 1.6190 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 1.8140 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 2.7780 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -0.3330 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -1.3560 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -2.0620 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -0.8470 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 -1.9160 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2960 0.5970 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2130 0.0080 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 1.1410 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3240 1.3130 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -1.0730 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 -1.7490 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -1.6570 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1410 -0.3610 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -4.33 $$$$ Molecule352 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 3.7940 -2.3660 -0.0840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.0250 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 0.2790 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 1.3270 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 2.3180 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 1.0930 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.9190 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -0.1980 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.2570 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -2.2580 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -0.5040 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -1.4920 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.3240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 1.5370 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -0.2310 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -1.6640 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -1.9060 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.2150 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -1.9870 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 0.5910 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -0.0170 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 1.1470 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 1.2960 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 0.5040 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 1.0820 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.4170 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.0490 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 1.2380 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.56 $$$$ Molecule353 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -4.3960 -2.4850 0.1390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.9770 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 0.2620 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 1.4550 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 2.4100 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 1.4130 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 2.3390 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.1810 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -1.0160 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.9790 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.2180 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 1.1380 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -0.7930 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.9170 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.5120 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.6890 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 1.3940 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.4700 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 2.4020 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 0.9130 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -1.5390 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -1.8520 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -1.1520 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -2.4000 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9160 0.3410 -0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.52 $$$$ Molecule354 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.3580 -2.1180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 1.9260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -2.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -0.5420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.9820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.25 $$$$ Molecule355 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.2400 -2.0000 -1.6140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -0.5950 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.2030 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.9690 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 1.2720 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 1.7560 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.6550 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 1.3690 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.9700 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 0.1990 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -0.2000 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5950 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.2030 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.9680 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -1.2710 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -1.7560 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -2.6550 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -1.3700 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -1.9720 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 1.1550 -1.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.9990 -1.6150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 -1.1540 -1.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -7.28 $$$$ Molecule356 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.9600 2.0050 1.7670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 0.8550 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 0.8040 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.1730 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -0.2150 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.1040 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.8530 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -1.0560 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.7620 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -0.0850 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.0170 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -1.0890 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.0170 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -1.8280 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.1080 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 1.1750 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 1.1050 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 1.9160 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 2.5930 -0.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 0.1640 0.4380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -2.4660 1.4300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 1.9420 1.1120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -7.21 $$$$ Molecule357 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.9500 2.0170 1.7490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 0.8640 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 0.8180 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.1600 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.1990 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.0960 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -1.8460 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.0530 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.7630 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -0.0800 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.0170 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.0910 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -1.0250 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -1.8330 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 0.0950 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.1340 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.1620 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 1.1020 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 1.9140 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 2.5600 -0.8320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -2.4630 1.4490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 1.9620 1.0480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -6.47 $$$$ Molecule358 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.1090 -2.5670 -0.6970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -0.9670 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.7200 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 0.5870 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 0.7780 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.6540 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 2.6590 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 1.4150 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 2.2470 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.1040 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -0.1070 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.0530 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.6370 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.2250 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -1.9620 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -0.4310 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 0.5450 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 1.1690 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 0.7140 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.4630 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.6430 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.0240 -0.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -6.26 $$$$ Molecule359 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 -3.0630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 1.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.5950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -1.4450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -1.4450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -4 $$$$ Molecule360 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -0.9150 2.7810 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -1.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -2.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -0.9770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.5920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 2.5260 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 0.5330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.3 $$$$ Molecule361 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.8260 -2.2410 -1.6090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -0.9380 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 0.0550 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.1320 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.8830 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.2280 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 2.0570 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.2440 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 0.3180 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -0.8340 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -1.5780 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.0550 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 0.9390 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 0.8340 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 1.5780 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.2440 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -0.3180 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.2280 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -2.0570 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.1310 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.8820 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 2.2420 -1.6090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -5.27 $$$$ Molecule362 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.8840 2.6750 -0.7680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.1410 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 -0.0110 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.2590 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -2.1530 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -1.3550 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -2.3130 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -0.2060 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -0.2780 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 1.0350 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.9070 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.0590 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.8720 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.6000 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -0.8400 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -1.5470 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 0.1080 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.0120 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 1.7290 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 0.9770 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.6450 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 0.1490 0.0140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -5.28 $$$$ Molecule363 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.8430 -2.6800 -0.7730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.1480 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 0.0070 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.2530 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 2.1490 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 1.3450 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 2.3010 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 0.1930 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 0.2620 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -1.0460 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.9200 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -0.0580 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.9750 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.6460 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -1.0020 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -1.7160 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -0.0930 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -0.1140 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.8510 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 1.5580 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.8760 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.6030 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -4.54 $$$$ Molecule364 junmei 3D 35 38 0 0 0 0 0 0 0 0 1 V2000 3.1400 -1.8440 2.3180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -1.2580 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.7240 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -0.1420 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 0.2740 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.1150 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.3250 -2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -0.6630 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -0.6430 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -1.2260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 -1.6230 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -0.7460 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -1.8340 1.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -2.0250 1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.3870 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -3.0670 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -1.7090 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.5070 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -0.6480 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -1.9550 -0.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -2.5130 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.1980 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 0.9270 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 0.7050 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 -0.4440 -2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 0.6000 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.4900 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 1.6640 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.6010 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 2.9330 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 3.0440 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 4.0180 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 1.8890 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 2.0320 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 4.3740 1.1850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 27 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 33 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > -4.08 $$$$ Molecule365 junmei 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 -2.2640 -1.7680 -2.2580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.9540 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -0.4340 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.3270 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 0.7350 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 0.5480 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 1.1260 2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 0.0160 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 0.1850 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.7270 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -1.1120 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -0.6520 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.8220 -0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -2.2130 -0.8560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9160 -1.6780 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -1.9320 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -0.6240 0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -0.4850 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 0.5140 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 0.4910 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.6910 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.6980 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 2.9000 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 2.9300 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 3.8610 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 1.7410 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.7710 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 4.3800 -1.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -2.8460 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -3.5940 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -4.0740 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 16 17 1 0 0 0 0 16 29 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 26 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.6 $$$$ Molecule366 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -0.8520 0.1750 2.6980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 0.4900 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -0.2350 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.0250 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.5090 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 0.9840 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 1.1760 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 1.6970 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 2.4350 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 1.4480 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 1.9970 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -1.1900 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -2.4930 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -3.1080 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -3.6860 -0.1410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.6600 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.9420 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.5930 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.3620 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.5950 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 0.5270 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 0.8440 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.5370 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 0.2620 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.5220 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 1.2560 0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -6.36 $$$$ Molecule367 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 1.6220 -2.7250 0.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -1.1370 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -0.2050 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 1.0500 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.7740 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 1.3800 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 2.3460 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 0.4550 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.7080 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -0.8010 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 -1.5070 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.5110 -1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.2410 -2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -1.4780 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -0.5150 -1.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.6240 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -1.2110 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -1.9690 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.0480 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 0.1150 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 0.5380 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 1.6710 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 1.1010 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 2.0430 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 1.2920 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 0.6840 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -0.1240 1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 -0.5180 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.8400 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.8150 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.34 $$$$ Molecule368 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.2750 1.7300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 -2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -0.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -0.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 1.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 2.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -1.3460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.1560 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.1560 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -3.52 $$$$ Molecule369 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6320 -1.6080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 0.7050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 1.6080 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.05 $$$$ Molecule370 junmei 3D 34 36 0 0 1 0 0 0 0 0 1 V2000 -0.6240 0.2910 -2.4770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.2240 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.0090 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 1.9360 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 1.8620 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 3.0000 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 3.6880 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 3.1700 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 3.9850 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 2.2910 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 2.4530 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -0.2090 0.6800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1240 -0.2790 2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -1.0860 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -1.4930 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -1.8070 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.1490 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -2.9300 0.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -3.7110 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -4.6080 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -3.5000 -1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.3880 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -2.1940 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.1010 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 1.0610 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.9110 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.1470 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 2.0290 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 0.1000 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -1.0210 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -1.8180 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -1.1080 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -1.9700 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 0.2120 -0.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 24 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -4.38 $$$$ Molecule371 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.6700 -2.8870 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.1450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 2.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.0740 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -0.0790 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -1.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -2.2140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.9880 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 1.2320 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 1.1730 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -1.89 $$$$ Molecule372 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.5620 -1.4360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.7820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.0710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.5210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -1.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -2.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 2.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 1.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.52 $$$$ Molecule373 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.9690 -3.1420 -0.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.4140 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.5220 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 0.8570 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 1.5540 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 1.3480 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 2.4060 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 0.4620 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 0.8380 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.9160 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -1.5920 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -1.0070 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.9450 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.3940 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -0.9230 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 0.8690 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.9160 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 0.8520 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.7540 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.4 $$$$ Molecule374 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.3710 2.7600 -0.1920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.1720 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.0180 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -1.2450 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -2.1290 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -1.3600 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -2.3310 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -0.2110 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.3000 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 1.0540 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.9340 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.1320 -0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.2040 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -1.2440 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.4470 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.0110 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.9770 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.2420 -0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.2560 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.16 $$$$ Molecule375 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.0380 2.6950 -0.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 1.3050 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.0040 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -1.0950 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -2.0910 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.9020 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 -1.7490 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.3920 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 0.5400 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.4950 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 2.4890 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.1820 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.6360 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -0.7550 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.0910 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.6010 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.46 $$$$ Molecule376 junmei 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 0.4200 2.7210 -1.0570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.2630 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 0.0050 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -1.1610 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.1360 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -1.0650 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -1.9600 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 0.1950 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 0.2690 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 1.3560 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 2.3200 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.0830 -1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.5150 -0.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3050 -1.4660 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -0.7570 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -1.0700 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.1540 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.5430 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 0.5320 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.5480 0.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.3380 2.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.0540 2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > -2.22 $$$$ Molecule377 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.6630 -1.2690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 0.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 0.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -1.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 1.7290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.06 $$$$ Molecule378 junmei 3D 30 32 0 0 1 0 0 0 0 0 1 V2000 5.1350 -0.1850 -0.3250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 -0.5950 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.3220 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 1.2780 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -0.0220 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.2300 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -2.1700 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -3.1200 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.8390 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -2.5430 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.3360 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -0.2000 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -0.0730 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 0.8240 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -1.1310 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -1.0470 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -2.2980 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -3.1060 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -2.4120 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -3.3050 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 0.7700 -1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1030 1.0080 -2.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 1.5740 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 2.0670 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 3.1490 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 2.0140 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 3.1770 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 3.7070 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 2.8850 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 3.8350 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -4.18 $$$$ Molecule379 junmei 3D 27 29 0 0 1 0 0 0 0 0 1 V2000 5.1050 -0.0300 0.1300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 0.3240 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -0.7020 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -1.7080 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -0.4000 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.8730 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 1.9220 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 2.9230 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 1.6340 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 2.4210 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.9240 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -0.3150 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -0.5130 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -1.4890 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 0.5800 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 0.4420 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 1.8530 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 2.6870 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.0380 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 3.0110 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.2990 0.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1020 -1.8040 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -2.3720 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -2.4180 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -3.5970 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -2.1060 -1.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -2.8790 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 M END > -4.18 $$$$ Molecule380 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 4.1390 -0.8460 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 2.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 1.1330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 1.8340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 2.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -2.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -4.14 $$$$ Molecule381 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 -0.4350 -4.5240 -0.9800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -2.9050 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.8080 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -1.9840 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -0.4980 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -0.2810 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -1.4020 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -1.2830 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -2.7020 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -3.5400 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 0.9500 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 2.0390 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 1.9290 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 1.1710 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 2.8860 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 1.6320 -1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 0.5620 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 0.3710 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -0.4490 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.9390 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -0.6280 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 -1.2630 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 0.0250 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 -0.1120 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 0.8620 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 1.3680 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 1.0390 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.6800 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 3.1270 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 1.1330 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.3590 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 2.0890 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 1.0970 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 30 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 29 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.75 $$$$ Molecule382 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 7.1820 1.8000 -0.3630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6560 0.9470 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6270 -0.4600 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -1.0280 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.1170 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.4160 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 0.9890 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.5370 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 1.6700 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 2.7490 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -1.3230 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -2.5410 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -2.4040 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -3.6210 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -1.0470 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -1.9370 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.2390 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.5670 -1.4180 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -0.2160 -0.7130 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 0.3850 -2.3230 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 0.8920 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 1.8140 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 2.0560 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 1.3910 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 3.1140 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 3.5460 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 2.9330 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 3.8220 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.5680 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -1.6290 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -0.8600 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -2.6020 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8750 -1.5330 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -1.7980 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -0.5180 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 -2.2240 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -5.23 $$$$ Molecule383 junmei 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 4.7840 1.1780 -1.3600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 0.1970 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.8110 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.8900 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.0320 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.3740 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.9810 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -3.0560 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.2010 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -1.6800 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -2.1880 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -3.1480 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -1.9250 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -0.7090 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.5010 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 1.6280 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.6510 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 2.5720 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.4910 -1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 0.5110 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -0.6940 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -1.5880 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 0.6460 0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.6580 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 0.0010 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.3070 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 2.0700 2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 2.0540 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.4310 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.7400 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -2.8250 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 2 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -5.36 $$$$ Molecule384 junmei 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 0.1260 4.4690 -1.1970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 3.0100 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 1.7610 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 1.7210 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 0.5790 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.6600 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.9200 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.9920 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 3.0920 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 4.0510 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.4560 0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -0.3070 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.7330 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -1.9830 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1710 -1.3340 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -1.7430 -0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.6320 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.5670 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 0.3470 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.0040 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.4040 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.1110 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -0.4630 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -0.4190 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -1.3920 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -2.0630 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -1.4490 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -2.1660 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -3.3220 -1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -3.4550 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -2.6380 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.95 $$$$ Molecule385 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 3.6410 -0.8320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -2.2030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 2.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.9580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -0.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -2.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -0.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M END > -2.83 $$$$ Molecule386 junmei 3D 58 61 0 0 0 0 0 0 0 0 1 V2000 -6.1240 -4.7850 1.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9690 -3.2770 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -2.3520 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -2.5830 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 -1.1260 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -0.8450 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7190 -1.7820 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3780 -1.5730 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8400 -2.9940 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6020 -3.7040 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5180 0.6070 -2.1970 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 1.5810 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 1.0200 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 1.8650 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 1.4820 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 3.2280 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 3.8570 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 3.7730 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 4.8230 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 2.9510 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 3.3760 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 -0.2850 0.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.7670 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.8180 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.6810 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.0370 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 1.0200 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -0.1380 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.6580 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.7150 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -1.6690 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 0.1660 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 -0.4590 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.4830 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.4790 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.3460 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 1.3610 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 -0.1430 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 0.3710 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 0.9980 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.0170 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 2.0220 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 0.1930 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 0.6820 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -0.8220 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 1.1940 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 2.2060 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 1.2500 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 0.5840 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1900 1.1450 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3580 0.6790 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4520 -0.7750 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 -1.5370 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4940 -2.7070 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 -0.9960 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0870 -0.1570 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 -0.6710 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3440 -1.7780 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 43 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 2 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 55 56 1 0 0 0 0 M END > -4.7 $$$$ Molecule387 junmei 3D 53 56 0 0 0 0 0 0 0 0 1 V2000 -4.3470 -4.5230 -1.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -3.0290 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -1.9880 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -2.1330 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.7730 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -0.6280 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -1.6790 1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 -1.5710 2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 -2.8760 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7760 -3.6760 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 0.8050 2.2770 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 1.8740 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 1.4410 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 2.3610 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 2.0630 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 3.6780 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 4.3660 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 4.1000 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 5.1150 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 3.2000 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 3.5300 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 0.1930 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.0920 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.8310 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.4680 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -1.0730 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.0240 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -0.6720 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -1.3750 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -2.1060 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.8230 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.1550 -1.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 0.4460 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.3340 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 1.0570 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.3010 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 1.9870 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 1.9090 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 0.4590 -0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.8040 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -1.5550 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -1.2160 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -0.4990 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.3660 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.3200 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 0.1990 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 1.1540 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 -0.4170 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -0.4760 1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.1430 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -1.4650 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -0.6330 2.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -1.1920 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 43 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 46 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 M END > -4.16 $$$$ Molecule388 junmei 3D 49 52 0 0 0 0 0 0 0 0 1 V2000 -4.4370 -4.2270 -1.2340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -2.6770 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -1.8400 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -2.1720 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -0.5850 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -0.1890 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -1.0390 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 -0.7420 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 -2.2780 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -2.9210 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 1.2930 1.8270 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.1630 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 1.4970 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 2.2520 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.7800 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 3.6310 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 4.1920 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 4.2820 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 5.3450 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 3.5480 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 4.0530 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.1750 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -0.3880 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.4120 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -0.8220 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -1.4240 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -2.2460 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -0.9640 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.0420 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -2.7460 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.5970 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -1.0280 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.3260 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.0420 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.2360 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 0.6790 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.4160 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 1.1910 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.0280 0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -0.7200 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4490 -1.2560 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -0.0010 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -1.7280 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.2410 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -2.4650 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 0.9630 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 1.6880 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1900 1.4860 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.4530 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 43 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 46 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.4 $$$$ Molecule389 junmei 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 -4.4520 -3.5920 -1.2920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -2.1290 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.5560 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -2.0220 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -0.3710 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 0.2350 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -0.3530 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 0.0980 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -1.5290 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 -1.9690 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.6330 1.8320 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 2.3220 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 1.4740 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 2.0710 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 1.4710 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 3.4680 -1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 3.9070 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 4.2950 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 5.3690 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 3.7210 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 4.3580 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 0.1150 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -0.7520 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.7400 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.7790 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.3640 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.3740 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 0.6340 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.3670 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -2.3410 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -1.4650 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 -0.9030 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 -1.8840 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 -2.8700 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -1.9450 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 -1.5640 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -0.8430 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.8130 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -0.5590 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -0.0900 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -5.01 $$$$ Molecule390 junmei 3D 43 45 0 0 1 0 0 0 0 0 1 V2000 7.1820 2.8980 -0.7020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 1.8800 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 0.7490 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8500 0.5070 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -0.0690 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -1.1460 1.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -1.9550 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.8020 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.6960 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.3240 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.6080 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 0.2440 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.3750 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 1.6370 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 2.1910 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 3.0560 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -0.2520 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.7140 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -1.2780 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -1.0150 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.9810 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -1.8220 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -3.1950 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.9300 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -3.4520 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -4.3780 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -2.4870 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -2.6750 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.1520 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 0.8720 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.4620 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 1.6120 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.5070 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 1.5570 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 1.6970 0.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3160 2.6120 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 0.6000 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -0.2090 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 1.7170 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 0.7990 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3700 1.7960 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 2.8240 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 2.8140 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > -4.57 $$$$ Molecule391 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 5.5810 0.1230 -0.4360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.2610 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.8950 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.8660 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -0.7980 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.4800 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.6320 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 2.6130 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.5260 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 2.4220 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.6890 0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.1240 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.8930 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 0.1500 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 1.4480 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 2.1990 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 1.3400 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 1.7830 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.5920 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -0.6560 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.0650 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -1.6050 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -2.0550 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -2.5510 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.7480 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.8160 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.86 $$$$ Molecule392 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 5.5810 0.1240 -0.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 0.2610 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.8950 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -1.8650 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -0.7990 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.4800 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 1.6310 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 2.6120 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 1.5260 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 2.4220 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.6890 0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.1250 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -0.8960 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 0.1510 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -0.5930 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -1.6070 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 -0.6550 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -0.0690 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 1.4500 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 1.3440 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 1.7870 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 2.1990 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.0560 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -2.7490 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.8170 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -2.5520 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.86 $$$$ Molecule393 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 4.7630 0.5930 -0.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.4960 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -0.7510 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -1.6460 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.8330 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.3420 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.5840 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 2.4810 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.6620 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 2.6210 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 0.2620 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.6640 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.0420 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.7090 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 0.4990 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 1.4820 -0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -0.7500 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 -0.7460 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -2.1800 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -2.2100 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.9860 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.3330 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.23 $$$$ Molecule394 junmei 3D 61 63 0 0 0 0 0 0 0 0 1 V2000 -9.7480 2.3390 2.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.2690 1.0460 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9090 0.8390 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1900 1.4810 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.1990 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4930 -1.0610 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8550 -0.8220 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6150 -1.4370 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2430 0.2190 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2910 0.3810 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1750 -2.0300 -1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2740 -3.2840 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6140 -3.3240 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2980 -3.4950 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9650 -4.0620 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1210 -0.3670 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 -1.4310 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 0.6300 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 1.5120 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.5250 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.3290 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -0.2940 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 1.8320 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 2.0300 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 2.6470 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 1.8140 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.3760 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 1.0670 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 1.3440 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 1.0310 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.7150 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 2.1860 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 2.5210 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.2180 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 2.5580 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 1.7750 -0.9610 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.6740 -2.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 3.0230 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 0.5190 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.1360 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 0.3360 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 1.1000 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -0.7200 0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 -1.3080 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 -1.1090 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -1.9600 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 -0.0020 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 0.3810 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7930 0.8200 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -0.5570 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9840 -0.9880 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7430 0.2690 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5140 -1.6410 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6040 -1.6370 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1810 -2.6210 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -1.3990 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2140 -0.3880 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3870 -2.1070 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4240 -1.5600 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0260 -0.9880 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1700 -2.6100 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 36 39 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 59 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 61 1 0 0 0 0 59 60 1 0 0 0 0 M END > -5.09 $$$$ Molecule395 junmei 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 4.8380 0.0770 0.9880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -0.1240 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.9860 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 1.9620 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 0.8290 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.4380 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -1.5570 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -2.5450 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -1.3980 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -2.2600 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.6010 -0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -0.9030 0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2390 -1.7670 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -1.2830 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.1690 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -1.5010 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.4660 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.2990 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.2700 2.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.4100 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 2.1050 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 2.0410 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 2.7250 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.7510 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.5570 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.55 $$$$ Molecule396 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -4.7460 -1.4980 0.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -0.3600 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -0.5980 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.4810 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 0.3020 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 1.4720 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.7050 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 2.5960 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.7890 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 0.9770 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.4030 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 2.2100 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -0.8570 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.8570 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -0.3020 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -1.4710 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -1.7060 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -2.5960 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.7900 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.9780 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 0.3600 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 0.5980 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 1.4820 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.4980 0.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -2.4030 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -2.2100 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.95 $$$$ Molecule397 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.6310 -2.7070 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 1.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 0.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 2.7660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -0.0590 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > -4.48 $$$$ Molecule398 junmei 3D 29 31 0 0 1 0 0 0 0 0 1 V2000 4.7320 -2.6260 0.7810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -1.1810 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 0.0000 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.0150 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 1.1610 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.1390 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 2.0270 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.0410 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -1.1990 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -2.1020 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.0600 0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.0970 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -0.8040 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9610 0.6190 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4860 -0.5510 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.6020 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -0.8840 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 0.9540 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 2.0090 1.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.6410 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 1.8370 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 1.2810 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 2.5710 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -1.0900 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.5000 -2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -2.1480 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -0.8580 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -2.1410 -0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 2.6310 -0.7200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 13 24 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.8 $$$$ Molecule399 junmei 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 -4.6470 3.1980 1.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.5690 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 0.8350 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 1.2780 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1720 -0.4770 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -1.0510 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -2.0380 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.3260 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 0.9890 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 1.5510 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.8850 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -0.2400 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.1020 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -2.4540 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -2.7830 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -3.1750 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -2.1880 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -3.0390 0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -0.8490 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.7890 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.3840 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 1.1510 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.7110 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 0.1650 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 2.2100 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 2.7880 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 2.4680 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1740 2.4600 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 0.3400 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 0.8810 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 0.6000 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.7310 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9380 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4720 -1.3890 -1.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 33 2 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -4.38 $$$$ Molecule400 junmei 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -4.1460 2.7760 0.6390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 1.2120 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 0.1580 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 0.3130 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -1.0990 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.2990 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -2.2550 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.2490 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 1.0080 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 1.8180 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -0.4440 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -1.5860 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.4670 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -0.1710 0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8280 0.4640 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.6070 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.5190 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -0.0130 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 1.5550 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.5120 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.2800 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -1.1650 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 0.7750 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 1.6740 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 0.6620 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -2.6120 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -2.4120 -0.9770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 26 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.93 $$$$ Molecule401 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.6760 1.7830 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 0.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 1.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 2.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -1.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -0.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -2.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.9430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.8030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.34 $$$$ Molecule402 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.7530 2.5690 -0.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 1.1170 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 1.1150 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 2.0110 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -0.0500 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -1.2160 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -2.1150 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.2150 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -2.1100 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -0.0500 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -0.0560 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.0500 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.1150 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 2.0110 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.1170 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 -0.0500 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -0.0560 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.2150 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -2.1100 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.2160 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -2.1150 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 2.5690 0.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -5.8 $$$$ Molecule403 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -4.0530 2.0970 0.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 0.7500 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 0.9530 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 1.9410 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.1260 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.4120 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -2.2560 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -1.6150 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -2.6020 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.5350 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5480 -0.6990 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 0.0790 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.9290 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.8560 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -0.7250 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.5010 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.4890 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 0.6460 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 1.5000 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 2.4320 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.2960 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.0760 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -4.88 $$$$ Molecule404 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.7370 1.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 1.5250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.04 $$$$ Molecule405 junmei 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 5.0610 -2.1980 1.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -2.1480 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.2990 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -0.6750 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.2610 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -2.0420 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 -1.9930 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -2.8890 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -3.4920 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -2.9480 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -3.6020 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -0.3220 0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3060 -0.0150 1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.5500 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -1.0110 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -2.0810 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -2.3950 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.7570 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -3.5710 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -2.3790 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -1.3290 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -1.0410 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.6530 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 0.1300 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 -3.2240 -0.1150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 0.9970 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 1.0590 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 2.0610 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 3.3610 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 3.3440 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 3.9030 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 3.2880 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 4.9220 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 3.9060 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 4.2840 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 5.2880 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 3.9030 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 4.3260 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.53 $$$$ Molecule406 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.0970 1.9000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 1.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -1.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 -1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -0.2150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 0.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.59 $$$$ Molecule407 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.2230 1.0210 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 1.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 2.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 0.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -1.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -2.7740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -1.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.2890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.37 $$$$ Molecule408 junmei 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 -5.5630 -1.3680 0.6240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.3770 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -0.9280 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.9630 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.1470 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 1.2110 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 1.8720 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 1.7600 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 2.7980 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 0.9670 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 1.3980 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -0.7650 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -1.7060 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 -0.3280 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7490 -0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.1180 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -0.8840 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7550 -1.7340 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.8300 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -0.7980 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -1.7260 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.0470 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.2980 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 1.4050 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 2.1670 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 M END > -2.62 $$$$ Molecule409 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -4.7560 -2.0040 0.4880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.5970 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -0.7070 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -1.6630 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.4180 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.6530 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 2.5310 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.7640 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 2.7120 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 0.6420 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 0.7360 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 0.2310 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.7300 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.1480 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.3600 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 0.7270 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -0.6140 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.3040 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -0.7410 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -0.0680 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -0.4810 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -1.7660 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -0.9910 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.0010 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -0.9600 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -0.2960 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -3.38 $$$$ Molecule410 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.2430 -1.6320 -0.1290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.5200 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.0070 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.0650 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.1170 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.2650 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 1.9540 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 1.7510 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.8110 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 0.8590 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 1.2390 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.5850 -0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -0.9180 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 -1.2910 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.0420 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -1.7020 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.78 $$$$ Molecule411 junmei 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 4.0880 1.1320 0.4000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 0.1390 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 0.7180 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.7690 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.0670 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -1.4580 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -2.0870 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -2.0380 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -3.1020 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.2380 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -1.6900 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 0.4860 -1.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 0.9170 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4530 1.3790 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.0050 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 2.4000 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.6120 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.8200 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.2710 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -0.4700 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -1.1200 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -1.8340 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > -2.22 $$$$ Molecule412 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.9960 1.1060 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.5790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -0.8220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -1.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -1.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.6610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.3600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 2.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.7 $$$$ Molecule413 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2910 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.1660 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -2.0650 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.1660 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -2.0660 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.1660 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 2.0660 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 1.1660 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.0650 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.1660 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -2.0660 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -1.1660 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -2.0650 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 1.1660 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.0650 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.1660 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.0660 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -6.56 $$$$ Molecule414 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2610 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -1.1660 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -2.0650 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -1.1660 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -2.0660 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 1.1660 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.0660 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.1660 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 2.0650 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 1.1660 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.0660 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 1.1660 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 2.0610 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -1.1660 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -2.0620 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -1.1660 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -2.0660 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -5.2 $$$$ Molecule415 junmei 3D 45 48 0 0 0 0 0 0 0 0 1 V2000 5.2680 3.7330 -0.0990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 2.1450 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.7270 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 2.3790 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 0.4520 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 0.1580 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.4040 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -0.0010 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -0.6680 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 1.2720 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 1.5720 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.7960 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -2.4990 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -2.1310 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -3.1840 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -1.9710 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.2790 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -0.2290 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -1.5290 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -1.5830 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -2.6520 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -1.3520 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -1.6930 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.2950 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.1460 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.9910 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -3.2070 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -0.7800 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -1.4270 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -0.6950 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 0.7160 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 1.4000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 2.8140 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 3.3700 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 3.5380 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 4.6180 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 2.8590 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 3.4160 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 1.4560 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 0.9630 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 0.6780 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 1.3170 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -1.2680 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -2.7910 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -3.0120 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 29 2 0 0 0 0 28 41 1 0 0 0 0 29 30 1 0 0 0 0 29 44 1 0 0 0 0 30 31 1 0 0 0 0 30 43 2 0 0 0 0 31 39 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 44 45 1 0 0 0 0 M END > -5.93 $$$$ Molecule416 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.9640 -2.1330 -0.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -1.1270 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -0.2470 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 -0.1910 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.5560 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 1.2010 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 0.5070 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.4080 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.4930 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.2130 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -1.8990 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 3.5170 -0.1420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 3.5170 0.1440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 0.5070 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.4100 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -0.4960 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -1.2140 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.9020 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -1.1270 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.2460 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -0.1880 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.5570 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 1.2040 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -2.1330 0.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -6.9 $$$$ Molecule417 junmei 3D 44 46 0 0 0 0 0 0 0 0 1 V2000 3.5370 -4.8560 -1.4670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -3.5150 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -2.2500 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -2.1000 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -1.1760 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -0.2160 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.3540 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.6320 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -2.7990 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -3.7070 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -4.6800 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -0.1820 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.5280 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 0.2650 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 0.7980 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 1.9810 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.9400 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 3.3010 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 3.8070 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 3.1700 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 4.1430 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 5.2090 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 3.9540 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 3.6180 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 3.8930 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 3.9910 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 2.1090 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.7110 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.6240 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 0.6340 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 1.4830 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.5310 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -1.2360 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 -0.9120 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -2.2590 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -2.9520 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -2.7200 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -3.7570 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 -1.8320 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2430 -2.1860 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 -0.4810 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 0.2070 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -0.0170 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 1.0390 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 M END > -5.91 $$$$ Molecule418 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.8040 0.0000 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.0000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.2180 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -2.1570 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.2180 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -2.1560 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 0.0000 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 1.2170 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 2.1560 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 1.2170 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.1570 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.0000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.0090 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -0.8910 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.8820 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -3.08 $$$$ Molecule419 junmei 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 -4.2640 4.1250 -0.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 2.6730 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 1.9450 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 2.2770 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 0.7830 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 0.2550 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.3380 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 1.0740 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 0.7490 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 2.2370 -1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 2.7920 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -0.9140 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0790 -1.4380 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.9440 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -2.7900 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.5230 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.4790 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.3530 1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -3.1820 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -3.8530 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -3.7610 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -2.4400 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -0.5280 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.2290 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 0.5440 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.0760 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.3760 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 0.0180 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 1.1420 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4060 1.3710 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 1.6100 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 2.1990 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 1.3130 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 1.6830 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -0.6450 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.9770 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -1.6620 -2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.6530 1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 0.0280 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 33 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 M END > -5.84 $$$$ Molecule420 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.1610 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -3.27 $$$$ Molecule421 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -2.5730 4.8370 0.4020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 3.3370 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 2.5320 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 2.8340 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.3290 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 0.7410 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 0.9040 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.7430 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 1.4810 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 2.9470 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 3.5710 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.3930 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.8840 -1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.6950 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.0670 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.1730 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.0820 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 0.5290 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 0.6960 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 0.6720 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 0.4700 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 0.5940 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.1140 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -0.0040 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 1.1200 0.5260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.5030 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.3120 1.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.6240 0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -1.7200 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.8980 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -1.6280 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -1.6890 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -2.4420 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.6760 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -3.0510 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -3.1280 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -3.1140 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -3.8820 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 35 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.53 $$$$ Molecule422 junmei 3D 41 43 0 0 0 0 0 0 0 0 1 V2000 7.1930 0.0750 -1.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 -0.2170 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -0.0280 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.2900 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -0.2650 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -0.1570 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.6660 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -0.8900 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -1.2210 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 -0.6580 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2070 -0.8190 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -0.9230 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -1.6960 1.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -0.3350 0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.0100 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.0720 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.2020 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.9840 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 2.0780 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.3080 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 2.9790 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.7770 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 2.5420 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 3.1610 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 2.4010 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 3.2300 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 4.2780 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 2.6780 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 3.1860 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -0.5010 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2090 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -1.8370 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -2.7760 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -3.8100 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -2.3640 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -3.0830 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -2.2390 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 -1.9960 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -2.5640 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -0.9330 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3670 -2.3180 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 35 2 0 0 0 0 15 16 1 0 0 0 0 16 30 2 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -4.62 $$$$ Molecule423 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.9010 -0.0320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -0.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 1.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 2.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -1.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.1020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -1.1670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -3.31 $$$$ Molecule424 junmei 3D 40 40 0 0 0 0 0 0 0 0 1 V2000 -1.4980 4.4740 0.1200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 3.0920 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 2.3200 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 2.5880 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 1.1910 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 0.6250 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 0.8090 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.6360 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 1.3870 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 2.7620 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 3.3650 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.2950 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -0.1570 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.8990 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -0.8920 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -1.9730 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.6070 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -0.6110 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -0.5510 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 -0.2590 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -1.6240 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.0290 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -1.5390 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -2.5340 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -1.7440 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.1570 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -2.7930 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.3380 1.3600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -0.9550 0.6310 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -0.5440 2.2370 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -2.2260 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -2.2850 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -3.2570 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3230 -2.1640 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -1.5090 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 0.2830 -0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 1.2140 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 0.7070 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.7870 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.9010 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 36 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.43 $$$$ Molecule425 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.5960 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.66 $$$$ Molecule426 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 4.8200 -0.6180 0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -0.3290 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -1.4090 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.4220 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.1810 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -2.0420 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.1380 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 1.2140 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.2300 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 0.9850 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 1.8230 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 0.4470 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.4340 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.3660 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -1.5880 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 0.2990 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.8380 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 -0.4530 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 1.0000 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -2.84 $$$$ Molecule427 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 5.0590 0.6490 0.3470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 0.0410 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 0.7600 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.6840 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.2710 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.8100 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -0.9230 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -1.6650 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -2.6070 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -1.1790 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -1.7490 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -1.4540 0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -2.4490 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -0.8480 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -1.5110 0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.3940 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 1.0380 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 2.1040 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 0.5810 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 0.9280 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 1.1310 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 1.6290 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.8910 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.4740 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.89 $$$$ Molecule428 junmei 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 6.1820 -0.1480 0.3460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -0.0530 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -0.9690 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.7350 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.8920 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -1.6030 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.1110 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.9980 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 1.7200 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.9240 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 1.6140 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 0.1250 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -0.6780 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 1.1140 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 2.2600 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 0.8300 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -0.5100 -0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6640 -0.4460 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -1.0420 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -1.9730 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.3120 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.2300 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -1.4410 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -2.3030 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -2.8950 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 1.9200 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 2.1230 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 2.8280 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 1.6670 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 3 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.9 $$$$ Molecule429 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 5.9300 -0.2030 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -0.1080 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 1.1440 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 2.0540 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.2180 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 2.1880 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.0460 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.2090 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -2.1350 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.2820 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -2.2480 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 0.2000 -0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.1510 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -0.7300 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.8840 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -0.3370 -0.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 0.8960 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.6130 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 2.6460 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 1.1980 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 1.6090 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -1.2760 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -2.1450 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -1.6010 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -0.8040 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 22 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.57 $$$$ Molecule430 junmei 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 6.9160 2.1510 0.5640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.9140 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 0.0880 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4750 0.2100 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -0.9040 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 -1.5400 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.0590 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -0.2570 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.4000 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 0.7350 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 1.3550 2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -2.0590 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -1.4840 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.5670 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.2780 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.0250 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 0.6880 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.4180 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.3400 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -1.6300 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -1.8860 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -2.6020 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 0.1670 -0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.9160 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -0.1360 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.1410 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 0.6790 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 0.3780 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 0.5990 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7020 0.9670 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 -0.6750 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 1.9000 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 2.5030 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 2.5080 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 1.6410 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -4.89 $$$$ Molecule431 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 4.7780 0.0860 0.4010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.0520 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.1680 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -2.0890 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.1950 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -2.1360 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 0.0000 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 1.2170 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 2.1330 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 1.2440 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 2.1840 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.0320 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 0.1330 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.0910 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.6730 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.0950 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 1.1010 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -1.0630 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -0.9820 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.29 $$$$ Molecule432 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.9880 0.0000 -0.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 0.0000 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 1.2180 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 2.1570 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 1.2180 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.1550 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.0000 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -1.2170 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -2.1550 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -1.2180 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -2.1570 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 0.0000 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 0.0000 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.8910 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 0.0000 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -0.8920 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.78 $$$$ Molecule433 junmei 3D 36 37 0 0 1 0 0 0 0 0 1 V2000 5.6640 -0.7070 0.2210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 -1.0870 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -1.5630 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.7040 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -1.8600 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -2.2420 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -1.6510 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.2310 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -1.1190 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.9340 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 -0.5880 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.9460 -0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.9120 0.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5920 -0.7830 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -1.3160 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.1710 0.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -1.5750 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -1.5630 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 -1.9940 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -1.8550 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -2.1010 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.4080 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.4070 -1.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.7220 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.9900 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.2170 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.9530 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.0040 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.6750 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.8940 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.4760 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 2.6300 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 2.9130 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 3.8400 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 2.7800 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 2.9960 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.61 $$$$ Molecule434 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -3.3740 -0.0690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -2.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.0670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 2.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.0690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.7 $$$$ Molecule435 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 6.5460 0.8590 -1.5310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 0.3420 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 1.2160 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 2.2070 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.8010 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 1.4730 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.4880 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 -1.3640 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -2.3580 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0790 -0.9480 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -1.6250 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -1.0400 1.6270 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -2.1040 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.8780 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -2.5880 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -1.1610 -1.2500 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.0530 -0.6210 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 0.9760 -2.2790 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -1.0510 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -0.8370 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 0.2250 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.2690 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -1.5510 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -2.6180 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -1.4080 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -1.1570 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.9770 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.7400 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.1830 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.1030 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 2.8860 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 3.5510 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 3.4510 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 2.5060 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -5.74 $$$$ Molecule436 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -6.9660 -1.1900 -0.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.3880 -0.4350 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -0.5190 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -1.0520 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.0830 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -0.0060 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 0.7980 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.8420 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 1.3390 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 0.2400 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4040 0.2930 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.4520 0.2330 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 1.8560 1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.5910 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 0.2810 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 -0.6250 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 0.4900 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 1.5730 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -0.5320 -0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.4030 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.4760 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 0.4790 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -1.2760 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -0.6740 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.6330 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 0.1240 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -0.6570 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 0.3000 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 -0.7990 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -1.4610 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -3.03 $$$$ Molecule437 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.1050 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > -2.38 $$$$ Molecule438 junmei 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.0970 -0.5840 2.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -0.2170 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.1570 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -0.4960 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 0.8860 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 1.0690 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 2.5370 1.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 2.0890 0.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.2150 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -2.9120 0.0790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.2170 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.1570 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -0.4960 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.8860 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.0690 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.5370 -1.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 2.0890 -0.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -1.2150 0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.9120 -0.0790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.5840 -2.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -7.28 $$$$ Molecule439 junmei 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1440 0.0000 1.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.8360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.7250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.7240 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 2.8360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.0000 -1.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > -5.18 $$$$ Molecule440 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -1.1050 -3.5030 -0.4530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -1.9730 0.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2350 -2.1480 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -1.2880 0.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5140 -1.9620 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.5470 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 0.1260 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -1.2190 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 0.1770 -0.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5460 0.7950 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.9150 0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0740 1.0960 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -0.0820 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -0.3670 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 0.3120 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 2.1770 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 3.2880 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -0.9580 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.9920 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -0.0440 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -0.0580 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -1.0220 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 0.9970 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 1.7640 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 1.1050 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 1.0670 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 0.2880 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 2.0540 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.08 $$$$ Molecule441 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.4220 -2.0000 -0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -0.9280 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.9450 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.5090 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.5180 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 1.4370 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.4630 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 0.9280 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 0.9440 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.5090 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.5180 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -1.4370 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -1.4630 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.0970 0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -1.0970 -0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 2.0000 0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 3.0970 -0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 1.0970 0.3740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 M END > -4.51 $$$$ Molecule442 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 4.7800 -1.3380 0.7490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.3360 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.8760 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.1830 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 1.2110 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 1.7890 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 2.8340 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.0110 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 1.4530 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 2.0410 -0.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.7890 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 0.5990 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.6700 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -1.7540 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -1.7100 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 -2.6130 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -0.5000 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 -0.4590 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 0.6630 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.6070 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.8860 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -2.0950 -1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.9180 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.2710 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -3.3760 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -3.2790 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -3.6290 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -4.1990 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 2.6650 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 3.3540 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 3.3420 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 3.6090 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 4.1270 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 29 2 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -4.11 $$$$ Molecule443 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 3.8180 -0.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -0.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.8140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 1.2180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 0.6630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -1.0200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -2.5540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.6470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 1.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > -0.87 $$$$ Molecule444 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 3.8840 -0.9050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -1.2330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.6740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.8640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 0.1280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 1.0180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 1.4490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 1.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.87 $$$$ Molecule445 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.1570 2.9280 0.0820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.4540 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 1.5590 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 0.4920 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.8190 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -0.9720 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.1890 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 0.1110 -0.0310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -2.1990 -0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -3.0380 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -2.3290 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -2.2320 0.3680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.7670 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -0.1010 -0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 2.0490 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 2.1420 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -2.75 $$$$ Molecule446 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 2.8840 -2.8650 -0.5290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.2250 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.7100 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 0.5630 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 1.3730 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 0.8640 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 1.4760 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -0.4480 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -1.0870 -0.0310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 3.0190 1.6290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.0510 1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.3380 0.5830 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 1.5370 1.0300 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -1.0870 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -2.1740 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -3.0230 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -2.4480 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.8760 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -1.5220 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 -1.1260 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -2.7900 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 0.0270 -1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.0300 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 1.5260 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 0.5400 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 2.0690 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 2.7350 -2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 2.6650 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 1.5680 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -5.67 $$$$ Molecule447 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 2.7700 -2.7050 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.6650 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.6380 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 1.6720 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 1.3480 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 2.1310 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -0.4120 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 3.3540 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.9480 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -0.1320 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 0.8030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.0810 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.5780 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.2270 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -1.3820 -3.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.2050 -2.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -1.0750 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -0.5650 2.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -0.1910 2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -1.3650 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 0.2410 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.82 $$$$ Molecule448 junmei 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 -6.4970 1.2480 -1.4860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.8000 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 -0.3070 -0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -0.6740 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.0460 0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 1.1880 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 1.5800 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 2.4710 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 1.9560 2.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 1.5320 2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.6060 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 2.1960 3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.5160 3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.7910 -0.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -2.0410 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.9540 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.3470 -0.8240 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -2.0130 -2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 0.0520 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.5250 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.6240 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -0.5990 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.0970 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.5200 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -1.5030 2.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.4810 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -3.2080 2.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -2.4790 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -3.2110 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.1990 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -0.0960 -2.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 1.2770 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 2.1410 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.5460 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 1.5950 -2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 3.2940 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 3.8520 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 2.9020 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 3.9620 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -2.6770 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -3.4490 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -2.5570 -2.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 M END > -4.58 $$$$ Molecule449 junmei 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 0.0000 -4.3760 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6760 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -2.0380 -0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -0.6890 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0080 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -0.6890 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.0380 0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -0.0090 0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 1.4700 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 1.8630 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.8300 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 2.0550 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.7480 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 1.7150 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 3.1430 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.7160 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -0.0520 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -1.5610 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -1.2180 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1260 -1.7310 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -0.3770 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -1.9130 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 -0.0080 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.7150 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -0.0510 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.5590 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -1.2180 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 -0.3780 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.9150 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -1.7300 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.4710 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 1.8640 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 1.8310 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 2.0550 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.7480 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.7150 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 3.1430 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -4.41 $$$$ Molecule450 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 1.2350 -3.8610 0.1230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -2.2050 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 -1.8220 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -0.5020 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.4140 0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -0.0400 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -1.3440 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 0.8700 0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 1.8380 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 0.5640 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.3150 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 1.4130 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 0.3370 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 1.2210 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 0.1510 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -0.5230 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -0.0800 0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -1.0370 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -0.5860 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.9200 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 -1.4710 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1850 -2.1730 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.6040 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -1.9570 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 1.3540 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.8260 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 1.4720 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.1040 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 2.0420 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 1.6780 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 3.1530 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -4.06 $$$$ Molecule451 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 0.3720 -3.8050 0.2500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 -2.1150 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.4170 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -0.0780 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 0.5610 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.2020 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.5430 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 0.4210 -0.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 1.4260 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.2630 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -0.9770 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.7990 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 0.7330 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 0.1980 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 1.2680 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 1.4470 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 0.6830 -0.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.6760 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 0.2420 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.3730 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -0.6120 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -1.2870 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 0.3420 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 1.4570 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 1.1590 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 2.1880 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 1.9310 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.7100 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.5510 -1.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 3 0 0 0 0 M END > -3.15 $$$$ Molecule452 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 4.8530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.5140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 2.5130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 1.0620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.9530 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -1.3590 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -1.3610 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -1.3760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 -0.9860 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 -0.9880 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 -2.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.5100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -0.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.3590 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.3600 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -1.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.9860 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.9870 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -2.4640 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -4.55 $$$$ Molecule453 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -0.6250 -4.0290 0.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.4460 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.4370 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -0.1930 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 0.0640 -0.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -0.9950 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -2.2640 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -0.7950 -0.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.6110 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.5140 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 1.1220 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 0.3500 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 1.2630 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 2.2100 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 1.4620 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 0.6630 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 0.8620 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.7660 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 0.8430 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.8830 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 0.3320 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 0.8820 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 0.4920 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.7320 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 0.0830 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 0.2370 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.4610 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.9860 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 17 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.85 $$$$ Molecule454 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 0.2520 4.0890 -0.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 2.4050 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 1.8670 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.5270 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -0.2600 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 0.3450 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 1.6770 -0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.4360 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -1.4290 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 0.0400 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 0.8220 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -1.1000 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 -0.7320 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -1.9020 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -1.4930 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 0.6090 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 0.9550 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 1.4500 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -0.1610 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.0490 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 0.7610 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 1.6680 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 0.2060 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 1.1470 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 1.7400 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 1.7350 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 0.2490 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -1.5110 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 -1.7500 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.8930 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -2.2550 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -1.9250 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.0710 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -3.3250 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.79 $$$$ Molecule455 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 0.0000 5.1740 -0.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4790 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 2.8420 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.5000 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7960 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.5000 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 2.8420 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.8500 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 1.4100 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -0.6090 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.0090 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.2860 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -1.0770 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -0.9120 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -2.3650 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -0.9550 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -0.5840 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.4940 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -2.0360 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 0.8500 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 1.4110 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -0.6080 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.0070 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -1.2890 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -2.3680 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 -0.9180 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.0820 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -0.9520 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -2.0330 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -0.4890 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.5830 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 4 20 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -4.43 $$$$ Molecule456 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 7.2380 -0.0690 -0.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -0.2480 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 -1.1530 -0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -1.3290 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -0.6570 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.3220 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 0.8840 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 0.5370 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 1.2720 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.0060 0.0670 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -0.1120 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 0.9610 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 -0.3150 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -0.6180 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.4860 1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -0.1120 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.9250 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 0.7850 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.8770 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 2.3140 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.3970 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 2.4900 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 3.0720 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.5950 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 0.1480 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -0.7730 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 -1.8930 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.6680 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 -2.2290 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -1.7200 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -1.72 $$$$ Molecule457 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 4.1470 2.2150 0.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 1.4730 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.2230 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0750 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.1630 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 2.0390 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 1.3610 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 0.2740 0.1250 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -0.1870 -1.9230 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -1.0170 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -2.0210 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.5820 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -2.7190 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -2.8080 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -3.1640 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -3.6650 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -2.1840 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 0.9080 0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 1.8620 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 2.0690 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 1.4600 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 3.1800 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 3.0400 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 3.9170 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 3.5500 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.8360 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -1.7010 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 -0.4030 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7690 -1.2530 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 -0.0590 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 0.3970 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -1.3090 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 -0.5270 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.5930 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -2.1770 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.66 $$$$ Molecule458 junmei 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 3.9560 2.8930 1.6350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 1.7300 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 2.1600 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 3.1400 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.2800 0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2970 0.6330 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 2.1030 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8620 3.1910 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 0.9250 -0.9720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9380 0.1100 0.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0680 0.8160 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 0.4860 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 0.7470 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 2.2320 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 2.7360 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 2.7710 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.1540 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -2.1520 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -3.2850 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -1.9750 2.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -2.9590 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -1.4580 3.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -1.4380 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -0.1120 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.8660 -0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -1.4870 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -2.1400 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 -1.9650 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 -1.3570 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 0.1620 -2.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 0.6670 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.6760 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -0.4270 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.4540 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.5040 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 0.3270 -0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6960 0.9680 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.4790 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2450 0.5070 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 0.1190 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.7000 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 -1.0860 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -1.6240 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -2.3460 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -1.2850 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -1.7440 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1200 -1.5900 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 -1.5060 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -1.0460 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -2.2040 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -2.0840 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 2.0640 -1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 2.7630 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 2.6830 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.7560 -2.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 52 1 0 0 0 0 9 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 48 1 0 0 0 0 38 45 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 47 2 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 M END > -4.95 $$$$ Molecule459 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 6.4620 0.0580 0.6460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 0.2010 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.8790 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.6310 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.6940 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.9580 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.9720 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.0900 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.4180 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -2.2370 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -1.6880 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -2.7190 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.1670 -1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.4010 -0.3700 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 0.8100 -0.9910 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.9170 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.1270 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -2.9500 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -2.2400 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -2.2140 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -3.1850 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 -2.1100 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -1.4330 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.6010 0.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 2.9650 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 3.0780 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 3.4790 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 3.6210 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 3.1670 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 3.5100 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 4.6830 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 1.6970 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 1.5340 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 2.5370 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -2.3010 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -2.3530 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -2.7650 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -2.8780 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -5.38 $$$$ Molecule460 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 6.0740 1.4800 0.4240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.3090 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 0.5640 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.4920 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.6920 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -2.7290 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -3.6540 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -2.5690 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -3.3740 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.3620 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.3550 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.5190 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.2360 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -0.4300 -0.2530 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -1.3960 -2.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -0.2760 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -1.3860 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -2.1540 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 -1.8020 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -0.9390 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 -0.1760 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2630 -1.7940 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.5290 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 1.0700 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9860 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 2.1510 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 1.6010 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 3.3150 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 4.0270 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 3.7160 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 3.1610 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.8720 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -0.9660 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2770 -1.2500 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.8860 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 2.2670 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.7170 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 2.6640 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -5.38 $$$$ Molecule461 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.7350 -2.1290 -0.3130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -0.8230 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 0.4460 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 1.4540 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.3880 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.1400 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.0100 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -1.0770 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -2.1910 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -0.1290 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.8800 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.7390 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.7660 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 1.5320 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -0.3450 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -0.4340 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 -1.3310 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -2.1710 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.2140 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -1.9460 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 0.7840 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 1.4600 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 1.1930 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.87 $$$$ Molecule462 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 3.3120 2.1020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 0.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.5350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -0.0040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 1.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 2.2230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 0.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.8960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.5010 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.5010 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 1.1020 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 1.2210 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.1010 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 0.5570 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.1010 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 1.2200 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.5560 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.1000 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -2.3260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 -0.8700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -0.4630 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -0.4630 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 24 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.48 $$$$ Molecule463 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.2570 1.7170 -1.3260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.3400 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -0.2420 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.6220 1.4570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.2420 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -0.3400 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -1.7170 -1.3260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 0.2530 -0.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.6220 1.4570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -0.2530 -0.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > -4.91 $$$$ Molecule464 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 5.4020 0.4000 1.7230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -0.3630 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 0.3680 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 2.1260 -0.5060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.2350 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 0.5080 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -1.0800 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.7710 -1.1860 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.3760 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.5510 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.0050 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -1.4090 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.0770 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -1.9360 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.4300 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -3.0020 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -1.7930 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -1.5810 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -2.6440 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -1.0870 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -1.1750 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 0.9800 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 0.4790 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 1.6690 1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.9180 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 2.3470 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 2.2480 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 1.9970 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 2.5960 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 2.6700 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.4730 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -2.1210 0.3790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -4.88 $$$$ Molecule465 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 -3.2580 -0.5140 0.4060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 0.2870 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -0.3960 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -2.1250 -0.5400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.2670 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 1.0080 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -0.0610 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 0.8310 -0.2350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -1.3160 1.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 2.0190 0.4650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 M END > -4.23 $$$$ Molecule466 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.5670 -1.5050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 1.5050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 -1.5050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.5050 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > -2.54 $$$$ Molecule467 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 4.7780 -1.3500 1.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7810 -0.3630 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.0320 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.4690 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.2850 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.0460 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.0030 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 0.9190 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.3650 -0.1590 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.4530 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.9730 -0.3990 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.4330 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.8970 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 0.8230 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 1.4670 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 1.7080 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.9350 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.6460 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 1.1620 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 -0.6150 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 0.1270 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -1.5890 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.4460 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5240 -0.6100 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 0.5650 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -1.1580 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -3.39 $$$$ Molecule468 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.7830 -2.0550 0.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.2770 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.1110 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.2810 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.1980 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.3880 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.1010 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -1.4730 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.0670 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 0.2090 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 -0.3110 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.0130 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.2810 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 0.3810 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 0.1110 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 0.0500 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.4660 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.51 $$$$ Molecule469 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.5140 1.4120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -1.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.4120 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 M END > -1.64 $$$$ Molecule470 junmei 3D 46 48 0 0 1 0 0 0 0 0 1 V2000 -4.3590 2.8930 -0.7300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 1.5050 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 0.2840 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6300 -0.4630 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.0020 -0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8090 0.1950 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 0.1160 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.2670 0.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2890 -1.8110 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -2.0530 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.4040 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -2.3550 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -2.6200 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.9100 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -3.4460 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -1.3660 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 -1.2610 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -2.0960 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.0680 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 1.0450 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.9840 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.9410 -1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 1.7910 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.2630 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -0.3320 -2.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.0260 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 0.3120 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.4730 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 2.1500 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 1.7650 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 2.6670 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 0.8840 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7210 1.1090 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0830 -0.2970 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5740 -0.9820 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 -0.5910 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -1.5130 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.6420 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 1.7210 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.1750 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 0.4400 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 0.4840 2.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -0.0440 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.2170 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4370 1.5580 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 1.7650 -1.2140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 7 38 1 0 0 0 0 7 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -6.29 $$$$ Molecule471 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 -8.3470 -1.3580 -1.0350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -1.0640 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -0.1950 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 0.2860 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 0.1050 0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8100 0.5920 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.8160 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 0.5820 -0.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7690 0.6040 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 1.6160 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 2.5710 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 1.4750 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 2.2560 0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6190 3.3150 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 1.9900 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 0.6680 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.1640 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.4200 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 1.5030 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 1.3280 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 2.8210 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 3.6490 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.0650 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 4.0820 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -0.8750 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1370 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -1.1090 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.8520 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.4210 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.3840 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4580 -1.7880 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -2.0270 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5200 -1.8540 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 -2.1480 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -1.5410 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 -1.6020 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.9150 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 1.6040 3.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -1.0460 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -1.9650 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -1.1490 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -0.2260 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.9770 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -2.2930 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -2.8140 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 -1.6900 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6450 -1.9510 1.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 7 39 1 0 0 0 0 7 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 35 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 3 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > -8.02 $$$$ Molecule472 junmei 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 1.7330 -1.1370 0.7100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 0.1200 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.2330 0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8110 -0.3270 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 1.0620 0.2530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -1.5570 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -2.3920 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.7560 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -1.4990 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 0.2030 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.9560 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.4790 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -0.7600 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 1.4630 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 2.2950 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 1.4530 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 1.6290 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.69 $$$$ Molecule473 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.3370 2.0300 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 0.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.4890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 0.0800 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.3810 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > -1.96 $$$$ Molecule474 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -4.7790 0.1960 -1.5990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -0.6570 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 -1.4050 0.8230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.9370 -1.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 0.3350 0.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3820 1.1190 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.3090 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 0.5250 1.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9360 1.1620 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.2540 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 0.4410 0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6390 1.2810 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.9950 -0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3000 0.2210 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 1.3700 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9000 2.4310 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 0.9430 -0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 2.1170 -1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.7820 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.4570 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9670 -0.7410 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.2750 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 1.0640 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.7380 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -2.2600 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -1.5080 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -2.5980 -0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -3.3940 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > -1.84 $$$$ Molecule475 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.9310 -0.0410 -1.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -2.4670 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.0390 1.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 -1.2350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -0.9290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 0.6670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 2.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -2.2170 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > -3.76 $$$$ Molecule476 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4050 0.1340 -1.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 1.3780 0.9500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -1.5120 0.7180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.3780 -0.9500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.5120 -0.7180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.1340 1.6680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > -3.67 $$$$ Molecule477 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.5520 1.4560 -1.4300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.0000 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.0000 0.5220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -1.4560 -1.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.0000 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 0.8860 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 -0.8860 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 0.0000 -0.2830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -2.18 $$$$ Molecule478 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.6710 0.1550 -1.2860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 1.3690 -1.2860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -1.5240 -1.2860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -0.0950 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8360 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 0.9310 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -2 $$$$ Molecule479 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -2.2620 -2.9880 -0.5220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.5230 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.7500 -0.4230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -2.6180 1.9230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -1.1060 -0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 -1.2530 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.0140 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.7950 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 1.8030 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 2.3940 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 2.0600 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 2.8350 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 1.3150 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.5160 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.3070 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.2500 -2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.6060 2.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 -0.5780 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -1.1030 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -1.9140 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -0.5620 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -0.9710 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 0.5080 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 1.0320 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.8530 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.4890 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.9020 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 1.1860 0.1640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -6.62 $$$$ Molecule480 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 1.4260 3.5210 -0.6370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 2.6180 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 3.5120 -0.1120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 2.6280 1.9250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.1860 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.3740 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.3640 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -0.4920 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.5450 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.2930 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -1.9390 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -1.2530 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.4170 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -0.3860 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 0.3830 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.0010 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -2.2510 0.2820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 0.2950 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.4660 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -0.4130 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 -1.3020 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -1.8760 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.3920 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -0.6470 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -0.7140 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 0.1890 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.7510 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -2.4360 0.5000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -7.15 $$$$ Molecule481 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 -1.3260 -4.1450 -0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -3.1370 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -4.0010 -0.6310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -3.0100 1.8830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -1.7550 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -2.0110 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -1.0010 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -0.2320 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.2040 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.5100 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.0840 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 0.5150 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -0.2550 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.2730 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -0.9980 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -1.5590 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 1.2110 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 2.5120 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 2.4700 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 3.0260 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 3.0860 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -0.7760 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.6690 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -1.2850 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 0.2390 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 0.3130 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 1.0440 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.9710 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 1.6110 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.0630 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.0180 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 1.9510 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 1.2920 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1520 1.9960 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 0.9660 1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 0.4330 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -6.89 $$$$ Molecule482 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.6020 1.4460 0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.0000 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 0.0000 -1.9960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -1.4460 0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.0000 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.0000 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.4530 -0.1610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 1.4530 -0.1610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > -2.6 $$$$ Molecule483 junmei 3D 36 36 0 0 1 0 0 0 0 0 1 V2000 -3.7070 -2.5870 -0.9700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -0.8010 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 -0.2370 -1.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.3220 -2.6400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -0.1790 0.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0820 -0.7220 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -0.1950 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.4380 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -0.1230 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 1.4670 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.4940 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 1.5360 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.0490 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.2510 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -1.6190 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -2.1070 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -2.2100 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.5790 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -2.0250 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -2.1880 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -0.1590 -0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9460 -0.8140 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.2050 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 1.9620 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.5160 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.8050 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 2.6800 -2.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -0.5640 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -0.4960 -0.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -2.2350 1.1610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.5470 1.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.2140 0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 1.8580 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 1.6880 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 1.0820 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 2.8710 1.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > -4.19 $$$$ Molecule484 junmei 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 -3.0870 1.7940 -2.0370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 1.5530 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3240 1.4940 -0.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 2.9700 0.6050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.2580 0.2660 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2540 0.2020 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.2580 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 0.5920 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.8790 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 0.5920 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.8790 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.2590 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.1560 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.4980 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.1570 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -0.4980 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 0.2580 0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2550 0.2030 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -0.9400 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.8620 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -2.1490 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -2.2440 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -3.1510 -0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 1.5520 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 2.9710 0.6010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 1.4930 -0.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 1.7910 -2.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.9390 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.8600 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -2.1490 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -2.2440 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -3.1500 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 M END > -4.19 $$$$ Molecule485 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -2.9800 -1.2170 -1.6770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -0.2500 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -1.3570 1.1800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.7990 0.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.6320 -0.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5340 1.2330 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -0.3170 -0.6330 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -1.3300 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.0430 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.9680 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -2.3180 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -2.8230 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.4910 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 0.6660 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.8240 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 2.5590 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 1.5690 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 2.2590 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 1.5240 0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 1.0500 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.22 $$$$ Molecule486 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.3240 0.9260 0.7500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.9670 -1.3010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -0.3770 1.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -1.5150 -0.6780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 M END > -2.31 $$$$ Molecule487 junmei 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.9860 0.7160 1.5190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.6730 -0.1390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 0.9570 -1.3800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 3 0 0 0 0 M END > -2.17 $$$$ Molecule488 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -1.2140 3.6060 -0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 2.5360 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 3.4360 0.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.2980 -2.1720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.1880 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.5660 1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 1.8130 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 0.2410 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.2470 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 0.9290 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -0.6330 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.6130 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -1.5300 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -1.5440 -1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.2280 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -0.6640 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 -0.6930 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -2.6250 -0.5670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 0.3540 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -0.6930 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.8790 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.5210 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 -2.3130 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -1.3210 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.2950 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -0.1380 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.5330 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 1.2990 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -2.3550 -0.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 19 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -5.67 $$$$ Molecule489 junmei 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 2.4790 -1.7950 0.6760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -0.2280 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.0570 1.1920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 0.0780 -1.6030 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 0.1110 -1.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -0.9690 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.5820 -0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1970 -0.7780 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.9480 -0.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0570 1.4600 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 1.3810 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 2.4620 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 1.1030 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 0.6810 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 1.2300 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.6520 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -1.1970 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.3570 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -1.3950 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -2.3750 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.2560 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 2.3930 -0.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -2.1050 -1.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.2830 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -1.0830 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 1.2530 -0.6230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 -0.6140 1.6050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 M END > -5.4 $$$$ Molecule490 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.1000 0.0010 -0.9810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -0.0010 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.8850 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.8880 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 0.0000 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -1.2180 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -2.1570 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -1.2170 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -2.1520 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.0010 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.0010 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 1.2180 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 2.1530 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.2180 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 2.1560 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.39 $$$$ Molecule491 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 7.4490 -0.5360 -0.4640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0610 -1.3960 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 -1.6020 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9040 -2.3350 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -0.5830 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.1810 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.9950 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 1.7160 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.5250 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.1690 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 0.6550 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.8660 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.2400 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -1.2080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.0320 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -1.1720 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -2.1550 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -1.0460 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 0.2280 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0910 0.3350 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 1.3700 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 2.3490 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.2440 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.1480 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -2.4760 -0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 3 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > -4.37 $$$$ Molecule492 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.9620 0.6090 -0.2840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -0.7180 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -0.7920 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -1.6520 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -0.5090 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.3850 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -0.4530 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.7510 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.7770 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.6360 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 0.8490 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.7580 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 0.9530 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -0.3500 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -0.1540 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.2420 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.6410 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.5030 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.8980 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.5320 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 0.2260 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.8240 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.3830 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -3.99 $$$$ Molecule493 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.5100 -0.6470 -0.0750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.4220 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 1.3090 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.0900 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 0.8650 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 1.3820 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.5830 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.2740 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.9230 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.1630 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.1440 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -1.6910 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -1.8780 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -0.3700 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 0.3360 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -1.0880 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 0.3750 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 1.1740 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.3180 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 0.8150 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -3.12 $$$$ Molecule494 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 3.8170 -0.3170 0.1660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -0.4470 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.3930 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.4340 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.7270 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.6590 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 0.6880 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.7350 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 0.7390 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 1.6520 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.4630 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -0.5030 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -1.3890 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -0.3350 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.1960 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 0.5740 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -0.2980 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.73 $$$$ Molecule495 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.3210 -0.4610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 1.1520 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 1.1520 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.0250 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 -1.0260 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.4420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.0740 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 1.0750 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -0.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 0.1470 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.0960 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.0960 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.03 $$$$ Molecule496 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.7160 -0.7150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 0.9420 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 0.9420 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.5650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1970 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.1970 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.9420 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.9420 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -0.7150 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > -1.62 $$$$ Molecule497 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.2320 -0.7330 0.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.5870 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 1.5340 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 0.6020 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 0.4180 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 0.3250 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 1.3110 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -0.7930 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -0.7140 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -0.8180 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.7200 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.47 $$$$ Molecule498 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.6480 -1.2850 0.1450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 0.1320 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.0380 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.1150 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.1320 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.0380 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 0.1150 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -1.2850 -0.1450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -1.06 $$$$ Molecule499 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.4740 1.5820 -0.2270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -0.0080 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -0.7320 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.0620 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -0.4820 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.5260 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.4790 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.4010 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 1.1820 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > -0.29 $$$$ Molecule500 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.9600 -0.5020 0.5210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 0.4480 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 1.2860 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.1720 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 1.0000 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.5740 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 1.6870 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -1.0000 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.5750 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -1.6870 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.4480 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -1.2860 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.1720 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.5020 0.5210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > -1.12 $$$$ Molecule501 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.3890 -0.8530 -0.0360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.4610 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -1.3390 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -0.1960 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.7200 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 0.4940 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.5860 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 1.1030 0.8520 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.4720 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 0.4650 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.8160 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.8520 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -1.0680 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.4490 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.3880 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -1.7540 1.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > -1.16 $$$$ Molecule502 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -3.9810 -0.1510 0.3520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -0.1690 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 0.0640 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.1660 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.8660 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.8560 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 0.6200 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 0.8960 -0.0840 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.9330 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.1770 -1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -0.7190 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.4890 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -0.9270 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -0.7750 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.8060 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -0.4440 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 0.2350 0.5860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > -1.5 $$$$ Molecule503 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.0580 -0.3630 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 1.1610 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 1.1610 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.0770 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.0770 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -1.06 $$$$ Molecule504 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.1410 -0.7120 0.1590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.5470 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.4930 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.6600 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 0.1770 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 0.5940 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.7010 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -1.1270 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.9300 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -1.36 $$$$ Molecule505 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.7790 0.0190 -0.2310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -0.7040 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -0.6290 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -1.7580 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -0.0060 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.0040 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.7910 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -0.3170 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.8120 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.8160 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 1.4400 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 1.8790 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 1.4580 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.0420 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2 $$$$ Molecule506 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 2.6920 -0.3090 -0.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.4570 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.4930 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 0.4450 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -0.2740 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -0.3220 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -1.5870 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -2.1550 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 0.4980 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 0.5390 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 1.5150 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -0.2990 -0.4320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > -0.11 $$$$ Molecule507 junmei 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 0.6400 1.5970 -3.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 1.9090 -1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 2.3140 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 2.6650 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 0.6380 -0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0830 0.9030 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -0.8400 -0.9410 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.0600 -0.6750 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 1.0580 -2.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -1.2660 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.2880 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -1.8530 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -2.8550 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 -3.2340 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -3.6830 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -4.0230 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -2.6820 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 0.8240 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 1.2700 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.7360 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 0.4270 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 2.3120 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 2.7650 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 3.0900 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 1.8420 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.2920 -0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.7860 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 0.2940 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.4570 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1560 -1.0670 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -1.6580 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -0.8940 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2660 -1.3540 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 -0.1190 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 0.0140 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 0.4830 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1840 1.0810 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.4700 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -1.0090 -2.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.5110 1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 40 2 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 2 0 0 0 0 M END > -6.34 $$$$ Molecule508 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.4540 0.8690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7890 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.8690 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > -0.63 $$$$ Molecule509 junmei 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.6110 -1.0010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 0.9070 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 0.9070 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.8110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 3 0 0 0 0 M END > -0.09 $$$$ Molecule510 junmei 3D 47 47 0 0 0 0 0 0 0 0 1 V2000 -0.1610 3.8340 1.7790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.1510 2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 2.1190 3.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 1.8260 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.2520 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 1.0610 2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 0.6720 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.9080 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.5770 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.9710 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 0.1600 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.3570 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.4100 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 0.0430 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.4780 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.5310 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.1670 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -0.2880 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 0.7650 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -0.5990 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -1.1210 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9650 -0.9730 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -0.8130 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -2.1780 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -0.0750 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 0.4980 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 -0.2950 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 0.1370 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.6470 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -2.2500 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -2.2150 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -3.2580 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -1.4380 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -2.1150 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.5260 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -3.0640 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.4090 2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -3.0600 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.9070 3.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -1.4810 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 1.9760 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 2.5500 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 2.3600 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 2.2600 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 3.3330 -2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 1.9180 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 1.7470 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 41 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -4.19 $$$$ Molecule511 junmei 3D 38 38 0 0 0 0 0 0 0 0 1 V2000 -0.3060 -0.1040 3.7470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.3830 2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.5900 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 2.2130 3.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.2470 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 1.7650 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.5720 0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 0.4810 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 1.4850 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.0080 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.2840 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.3950 -1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -0.8880 -2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.9920 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 0.5920 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 0.0310 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.3600 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -1.9150 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -2.9720 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -1.1040 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 -1.5380 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.2660 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 0.8770 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.8400 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 2.3100 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 2.8390 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 2.7640 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 2.5580 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 2.1650 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.0670 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 3.6300 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -2.2900 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -1.7390 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -2.9770 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -3.1270 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -3.7650 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -3.7540 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -2.4770 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -3.26 $$$$ Molecule512 junmei 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 -3.0250 -2.9110 0.2640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -2.2060 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -1.2640 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -2.8880 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -2.0500 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -2.9400 -1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -0.9530 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.8880 0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8260 -1.0850 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.4930 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.2940 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.6750 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.5740 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 0.6510 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9490 0.8130 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -0.2730 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.4890 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -1.9500 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -1.9750 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -1.7110 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.9450 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 0.0870 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 1.0410 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 2.1970 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 2.9360 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.4040 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 3.2950 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.4510 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 1.6150 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 0.2920 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.7150 2.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -0.3850 3.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -0.7750 3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -1.7120 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 0.8600 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.3450 -2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -0.1890 -2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 1.4670 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 2.5030 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.8940 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.4370 -3.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -2.73 $$$$ Molecule513 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 0.1230 3.0420 1.3150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 2.6740 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 3.4430 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 2.7330 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 1.3090 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 1.3040 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 0.1190 -0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -1.1450 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.9500 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.5830 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -1.5700 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -2.6000 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -0.9360 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -1.1090 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -2.1110 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -0.7800 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -0.4390 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 0.0970 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 0.5050 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 0.8450 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.4330 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.7640 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.0860 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -0.1420 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.5500 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 -0.9650 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -0.4740 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -0.8280 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -2.48 $$$$ Molecule514 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 2.1320 -0.2180 -0.7290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -0.5270 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.1560 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -1.5520 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -0.3240 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.2910 -0.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 0.9350 -0.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.7020 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.1190 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -0.02 $$$$ Molecule515 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 2.0840 0.1310 -0.6980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.3990 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.1050 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -1.4770 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -0.0490 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.9350 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 1.2560 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.3680 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 M END > 0.93 $$$$ Molecule516 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.3370 -0.8970 0.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.9000 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 -1.1210 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.6660 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 0.7260 0.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 0.9950 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 1.7400 -0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 0.7500 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 1.7440 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 0.5360 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.2930 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -0.0890 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.2910 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.2340 -0.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > -1.5 $$$$ Molecule517 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.0260 -0.2400 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 1.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 0.0450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -1.3120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 M END > -1.75 $$$$ Molecule518 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.8520 -0.8880 -1.9820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 0.3550 -0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7690 1.3180 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 0.0290 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.9440 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 0.7740 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.0320 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -1.1790 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.1230 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -1.1700 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -2.1040 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 0.0520 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 1.2640 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 2.2060 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 1.2530 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 2.1870 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 0.0640 -0.5340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.4360 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 1.4800 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -0.6160 0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.6030 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -0.4040 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 -1.5780 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 0.1600 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.77 $$$$ Molecule519 junmei 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 -2.0610 1.6840 0.3090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 0.1720 -0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0100 0.0750 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.2300 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.1120 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.6520 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.2720 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.6420 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 1.1290 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.3870 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 1.3050 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 0.4080 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 -0.4700 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -1.0320 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.0960 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -1.9490 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.9340 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.63 $$$$ Molecule520 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.0500 -0.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3060 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2000 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -0.3780 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -1.4520 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.2100 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.1070 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -0.0330 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 1.1610 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.4730 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.3780 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.2100 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.4510 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 0.1070 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -0.0340 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.4720 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.1610 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.63 $$$$ Molecule521 junmei 3D 14 13 0 0 1 0 0 0 0 0 1 V2000 1.6370 -1.6100 0.2480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.1760 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3360 -0.0400 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -0.3940 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -1.2990 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 0.4480 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -0.5140 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.4130 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.7020 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -1.3390 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 1.0740 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.2500 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 1.9400 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.9500 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.96 $$$$ Molecule522 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.1270 -0.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4030 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3390 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -0.2960 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.2060 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -1.3530 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 0.4200 0.5230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.2960 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.3530 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.2050 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.4200 0.5240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > -1.92 $$$$ Molecule523 junmei 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.1420 2.1400 0.1160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 0.4270 -0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1330 0.3810 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.2420 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -0.1650 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.2960 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.5270 -0.1740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.3080 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.3480 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -0.2760 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.1610 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.6 $$$$ Molecule524 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.1610 0.0000 0.1030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.0000 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.0000 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.2580 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 2.1470 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.2630 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.2800 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -1.2580 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -1.2640 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -2.1470 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.2800 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.41 $$$$ Molecule525 junmei 3D 14 13 0 0 1 0 0 0 0 0 1 V2000 -1.9290 1.0290 0.0660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.1800 -0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5340 -0.1800 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.1800 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5340 0.1800 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -1.0290 -0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 1.5620 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 2.3550 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.7360 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 1.6100 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.5620 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -2.3550 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.6100 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.7360 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.7 $$$$ Molecule526 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 4.5260 -2.2560 -0.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -0.7880 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -1.0690 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6400 0.2950 0.1040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.1150 -0.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9290 0.0830 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 1.1720 0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.7440 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.9050 0.1200 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.6550 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.6850 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -1.6890 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -2.7190 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.3590 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -0.0110 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 0.9940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.0320 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 0.4500 0.0060 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 0.0610 1.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 1.8740 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.3270 -1.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -0.0320 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 -0.0240 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -2.6530 0.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.0010 0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.9370 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 2.4280 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 2.9700 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 27 2 0 0 0 0 9 28 2 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.68 $$$$ Molecule527 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.7870 -1.7030 0.1590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 0.0120 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.1640 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 1.0630 1.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 0.3760 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.3280 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -0.3690 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 0.5620 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.3670 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 0.8650 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.6930 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.5100 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -0.9270 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.5350 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.4 $$$$ Molecule528 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6000 2.0100 0.1500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 0.3030 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.2630 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.4530 0.0200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -0.4540 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -0.3890 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -1.5030 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.2240 -0.1240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -1.48 $$$$ Molecule529 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 6.4210 0.4260 0.4870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 0.4240 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 1.4050 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 0.1170 -1.9200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.6570 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.4650 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.6360 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.6760 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -1.6400 -0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.4420 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 1.2590 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.5210 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 1.7410 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.8540 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.6810 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -0.5830 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -1.7520 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -2.7340 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -1.6640 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -2.5630 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 -0.4080 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -0.3390 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 0.7600 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 1.7130 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.6710 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -1.7470 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 2.9450 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 3.2470 0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 25 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 27 2 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 M END > -5.03 $$$$ Molecule530 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4550 1.5040 -0.2060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6260 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5760 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 1.5050 -0.2060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7930 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7610 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -1.3290 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -1.3290 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -1.29 $$$$ Molecule531 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 0.5850 -3.7530 -0.2540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -2.4880 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -2.4070 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -3.0210 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -1.1390 -0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2920 -1.3910 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.0450 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 0.5770 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.5790 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.0570 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 1.9710 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 2.7400 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 1.3610 -1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 1.6600 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.3610 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -0.0950 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.1640 2.5680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.5380 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.9160 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.6480 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.3310 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.6260 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 0.6360 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.0140 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 1.7560 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.4280 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.7260 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 1.3680 0.1990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -6.51 $$$$ Molecule532 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -1.4490 3.4950 -0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5250 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3220 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.4940 -0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2160 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5400 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.3410 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.0320 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.4200 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -0.7900 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -1.0160 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -1.3150 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -1.0200 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -1.4240 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.1970 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 0.0160 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9020 -2.3400 -0.3140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 0.3400 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.1980 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 0.0150 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 -1.0210 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -1.4250 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.3150 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.7900 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -1.0160 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 0.0320 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.4200 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -2.3400 -0.3140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -7.2 $$$$ Molecule533 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.7570 -1.4550 1.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -0.4140 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.0480 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 0.6600 -0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.4140 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.0480 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.4550 1.3230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -0.6600 -0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > -1.74 $$$$ Molecule534 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 1.6110 -0.4740 -0.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.1580 -0.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.6320 -0.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > -1.17 $$$$ Molecule535 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.8260 0.2900 -1.7710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 0.7050 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -0.1800 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 1.9250 0.4500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 1.2770 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.4430 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 0.5060 0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 1.0580 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.5440 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 2.1110 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 0.9260 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.6250 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.2200 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 1.5270 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 1.1330 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 -0.9080 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.0350 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -1.2520 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -1.7670 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.4610 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.9370 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -3.2630 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.4860 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.62 $$$$ Molecule536 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 5.1540 1.2400 -1.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -0.1630 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 -1.0570 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -0.3720 1.2340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 0.0540 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.0340 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.9160 -0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -1.8060 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -0.7710 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -1.8800 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -1.7590 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.4800 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.6720 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.9500 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.8500 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 2.0780 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 3.0590 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.9340 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 1.0330 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 -0.3400 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 -1.2020 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.5460 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.5550 -0.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -2.7410 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -3.5180 -0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 22 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 24 2 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 M END > -5.03 $$$$ Molecule537 junmei 3D 36 36 0 0 1 0 0 0 0 0 1 V2000 0.1620 3.0460 -0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 2.8740 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 2.9550 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 4.1920 -0.3680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 1.5110 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 1.3820 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 0.5000 0.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.7120 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.8930 0.5840 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0570 -1.4090 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.5610 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5580 -2.6400 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -1.3110 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -1.8030 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.2040 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.7250 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -2.4170 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -1.3290 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -1.7140 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.4290 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.1200 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.8580 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 -0.2690 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 0.1830 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 0.2070 -0.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -0.7810 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 0.5280 -1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.7030 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 1.4600 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 2.0990 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 2.4510 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -1.0280 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -0.5790 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -0.5270 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -2.3890 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.7750 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 28 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > -2.15 $$$$ Molecule538 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.1600 -0.0990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.0990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -1.3 $$$$ Molecule539 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.1600 -0.0990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 0.0990 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -1.3 $$$$ Molecule540 junmei 3D 37 36 0 0 0 0 0 0 0 0 1 V2000 -0.8370 -0.9060 -2.1350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 0.2210 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 0.5880 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.2270 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.0560 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -1.0260 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.3000 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.6450 0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.2790 0.3620 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.0410 1.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -1.3090 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.9060 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -1.7310 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 -1.4930 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 -2.9800 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 0.6200 -1.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 1.9550 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3900 2.4930 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 1.9530 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 2.4580 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 0.8080 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 2.0230 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 0.0800 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 0.7440 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 0.0190 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 1.4760 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 1.4410 1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 1.9060 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 0.7120 2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 2.2110 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -1.3540 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -1.5270 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.7270 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -2.1700 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.9080 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -1.9870 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -3.2310 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > 0.52 $$$$ Molecule541 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 4.2650 1.7380 -0.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -0.0100 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 -0.7800 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -1.7410 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -0.1290 1.8150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.6040 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.0960 -2.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -1.5220 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.9850 -1.0680 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 0.2870 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.4320 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.0310 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -1.3340 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.0900 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -1.5100 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.5590 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -0.9160 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.2210 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -1.7020 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -1.1000 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -2.7510 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -1.5590 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 1.1250 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 0.7180 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 2.0640 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 2.7490 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.6540 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 1.4810 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 1.8930 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.5660 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 1.1920 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 2.4890 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -4.08 $$$$ Molecule542 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.3800 2.4030 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 1.2400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 1.5680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 2.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 0.3960 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -1.8370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.6700 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.7590 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.3080 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.2800 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.6700 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -0.2800 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.3080 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.7590 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 14 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.6 $$$$ Molecule543 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 7.1290 0.1640 0.0710 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 0.0710 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.1180 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 1.0190 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.1180 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -1.1880 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -2.0820 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.0910 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -2.4220 1.1740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.2750 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -1.2260 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.6780 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.8660 0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.2400 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.7560 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.9730 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 2.1530 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.3650 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 0.7170 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 0.0930 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3870 0.3450 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -0.8650 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6180 -1.3410 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -1.1900 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6740 -1.8990 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -0.5770 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -0.7980 -1.8780 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 1.5730 1.8210 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 1.9260 -1.1120 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8060 2.5280 -1.1410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -7.28 $$$$ Molecule544 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -4.1440 2.3410 0.6800 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 1.0670 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.3290 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -1.0390 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -1.6610 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -2.7020 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 -0.9310 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 -1.4140 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 0.4330 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 0.9940 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -1.7230 -1.1100 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.9620 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 2.1330 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.2790 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -0.6130 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 0.6820 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 1.7550 -0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.1820 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -1.0680 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0470 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -1.1780 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -2.1040 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -1.1220 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -2.0020 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 0.0740 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 1.2140 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 2.1420 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 1.1600 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 2.0720 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 0.1460 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > -6.02 $$$$ Molecule545 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3640 1.3670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.7030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 1.3670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.3670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -1.3670 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -2.38 $$$$ Molecule546 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.7110 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > -2.31 $$$$ Molecule547 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 3.9640 -1.7120 3.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.9790 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.0480 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.7570 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.5160 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.5750 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.3730 2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.5060 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -1.1470 2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.8710 3.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 1.4370 0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5430 1.9220 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 0.6120 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.0270 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 2.1030 -1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 0.1450 -0.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2450 -0.4900 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 0.6540 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.4660 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2370 -0.1920 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -1.8530 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -1.9770 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -2.9100 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -4.5100 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.7690 0.3380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 0.3460 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9360 1.2000 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 -0.5330 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 0.1840 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 2.0040 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 2.0990 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 2.8120 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 2.0890 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 2.4400 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 3.3220 2.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.1260 1.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -0.1410 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.8500 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 1.8190 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 0.5890 -2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 1.3580 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.6730 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -0.8730 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 -1.6790 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -2.6530 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -1.4190 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -2.2080 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 18 26 1 0 0 0 0 18 30 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 3 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 46 2 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > -7.34 $$$$ Molecule548 junmei 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 1.0340 2.3500 -1.0040 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.3600 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.1410 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.9380 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.8780 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -0.7980 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -1.6390 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.4240 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 1.4950 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 2.4250 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 0.5800 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5770 1.6320 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 0.2060 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 0.4140 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -0.8510 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 0.8030 2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -0.2090 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 0.3740 -1.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -1.5660 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -1.9600 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.0120 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -1.2160 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -2.0120 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -1.3820 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 -2.3020 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -0.3520 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -0.4800 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 0.8420 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3080 1.6290 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 1.0080 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.9120 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > -4.49 $$$$ Molecule549 junmei 3D 34 36 0 0 0 0 0 0 0 0 1 V2000 1.8280 -1.5450 2.2120 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.1780 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.7790 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.3550 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.0120 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -0.3540 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -0.0300 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -0.7680 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -1.1760 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -1.4850 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 -0.7640 -0.8480 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.7130 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -1.9050 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.6480 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.6520 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 0.2890 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -1.4660 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -0.7680 -0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -1.8470 -0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -1.6830 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -2.4780 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -0.4320 -0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.2220 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.2880 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.4540 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 0.4570 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 0.3240 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.7630 0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 2.4680 0.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 3.5390 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 4.3510 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 3.5010 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.3740 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 2.0080 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 12 25 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > -1.8 $$$$ Molecule550 junmei 3D 35 37 0 0 1 0 0 0 0 0 1 V2000 -1.9680 0.7280 2.0310 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.3850 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 0.8050 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.5140 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 1.0730 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.7990 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 3.3360 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 3.3820 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 4.3710 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 2.6710 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 3.1120 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.6160 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1730 -1.0530 1.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.9400 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -1.6240 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.3670 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.6320 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -1.5990 -0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -2.2840 0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -2.0640 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -2.5370 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.1960 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -0.8530 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.1430 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -0.5680 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.3070 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.9450 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -1.2270 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -1.7950 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.4130 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 0.3210 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 0.9480 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.2420 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 0.8130 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 -0.3380 -0.0050 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 25 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > -3.37 $$$$ Molecule551 junmei 3D 62 66 0 0 1 0 0 0 0 0 1 V2000 2.1320 1.3980 0.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 0.3030 -0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1400 -0.7500 0.3870 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0460 -1.6640 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -0.1960 0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1500 0.7350 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.0990 -0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4190 0.5120 -0.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4710 0.1410 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -0.7060 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 -1.3520 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -0.3960 1.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9920 0.1450 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -1.0470 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -2.0830 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.0030 2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.1180 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 0.8750 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0470 0.6160 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 -0.5390 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.7450 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -1.2450 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 -2.3370 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -2.4100 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 2.0170 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 2.7760 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 2.6110 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 1.9650 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 3.5700 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 2.8290 2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 3.2190 3.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 1.1830 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 1.4250 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 2.0900 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.7390 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2080 -0.0800 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 1.8300 -2.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 2.6250 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.1320 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -1.9190 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.8350 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -1.5680 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.1520 1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -1.9090 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -0.2830 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -1.7420 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -1.9550 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -2.6770 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.7430 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -0.1980 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -0.5360 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 0.8400 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 1.2770 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0390 2.0120 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.7960 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 1.1260 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -0.2670 -0.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4450 -1.4610 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -1.1490 -2.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -1.8530 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -2.2720 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8440 1.3280 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 57 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 39 1 0 0 0 0 7 32 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 21 1 0 0 0 0 10 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-0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -1.4310 0.1920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5980 -1.6900 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -0.0430 -0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3740 -0.1760 0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6830 -1.5490 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 -1.4620 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -2.1090 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -2.2930 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -3.3030 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -2.3390 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -0.2700 1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -0.3950 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 0.9880 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 0.9330 -1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 2.2330 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 2.4520 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 3.0870 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5770 2.0190 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 2.8090 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 0.6950 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.7540 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.3370 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.5220 0.5800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5080 1.3630 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 0.9430 1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 0.3490 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 0.4130 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -0.0940 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.4870 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 0.2100 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.9270 1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -2.9990 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.4750 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -1.5460 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.2290 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -2.4790 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.4860 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4750 0.0240 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -0.4230 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 1.1130 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 2.0380 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 2.0990 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 3.0440 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 1.6270 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 2.1000 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 2.0920 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.0830 -0.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2330 -0.3720 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.3730 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.2740 -2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -1.3650 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 1.3530 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 51 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 31 1 0 0 0 0 7 24 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 51 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 56 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 M END > -3.43 $$$$ Molecule553 junmei 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 1.3890 0.6580 1.7510 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.7390 0.4300 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3900 -0.5840 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3270 -0.6460 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -0.5480 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9570 -0.1330 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.3310 -0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2120 0.2890 0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2800 -1.2090 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -1.7730 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -1.3060 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -1.8040 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -2.3580 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -2.4490 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 1.0690 1.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 0.9670 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 0.7960 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 1.8230 -0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 0.0740 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8380 -0.7910 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 -0.2500 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 0.7480 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 1.6790 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 1.7180 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 2.5030 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 1.9360 0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5760 2.7650 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 2.4650 1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 1.8510 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.2690 -1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 6.5190 0.9670 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -2.9600 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -3.1170 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.8080 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -3.8650 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 30 1 0 0 0 0 7 23 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 53 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 47 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 52 2 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -4.1 $$$$ Molecule554 junmei 3D 71 74 0 0 1 0 0 0 0 0 1 V2000 2.7250 -0.0280 -1.3700 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 -0.3980 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9620 0.8260 0.7020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8570 0.6020 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.1880 0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7420 1.3700 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.0640 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7520 0.7420 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6430 2.1360 0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0350 2.0260 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 2.4270 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 2.5550 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 3.3150 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 3.3130 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 3.4050 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 4.2470 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 3.1850 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 0.0060 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 0.3530 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 1.2690 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 -0.4230 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 0.0020 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 -0.3230 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -1.9120 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -2.4150 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.3450 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -2.1330 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9160 -1.6720 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6020 -1.6840 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 -3.6290 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 -3.7670 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -4.0890 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 -4.1080 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 0.7370 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 0.0380 -2.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.4880 -2.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 0.9360 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 1.5660 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 2.7990 -2.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 3.2130 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -1.1310 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -1.9710 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -0.8830 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.5580 -0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4360 -1.9860 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -2.6170 -0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -2.3380 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -0.3950 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.4040 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.2260 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.7500 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 2.0530 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 2.8810 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 2.3670 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 1.7250 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 2.5860 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 1.5300 2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7930 0.5000 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 0.6170 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 1.5590 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4580 -0.4670 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -1.7230 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 -2.5660 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -1.8840 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -2.8810 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -0.7730 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8880 -1.3010 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.6060 2.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.2540 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.4670 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 -0.3270 -1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 66 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 52 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 48 1 0 0 0 0 7 41 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 35 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 2 0 0 0 0 58 66 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 61 71 2 0 0 0 0 62 63 1 0 0 0 0 62 64 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 67 68 1 0 0 0 0 M END > -4.71 $$$$ Molecule555 junmei 3D 62 65 0 0 1 0 0 0 0 0 1 V2000 1.9130 0.1180 1.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 0.4170 0.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1540 -0.7680 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1050 -0.5750 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -0.9490 -0.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1870 -1.1350 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.2480 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5940 -0.2920 0.1450 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5270 -1.7690 -0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0650 -1.8430 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -2.1240 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.2030 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -3.0550 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -2.8520 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -3.8240 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -2.8850 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -2.6840 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 0.2540 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 1.4480 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 1.5970 -0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 2.6510 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 3.1760 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 3.3370 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.3670 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.2440 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -0.4800 2.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 0.0520 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.1930 3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 1.1030 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -0.7390 1.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -0.4370 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 1.4320 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 2.3550 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.2870 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 1.6620 -0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9310 1.9750 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 2.7680 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.5930 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 0.6050 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -0.1890 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 1.5110 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.7940 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -2.0840 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -2.8830 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -2.3670 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -1.9380 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -2.8630 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -1.7710 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -0.7590 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -0.9810 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -1.9780 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 0.0630 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 1.3930 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 2.2030 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.6610 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 2.6980 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.6020 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3770 1.0720 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.4180 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 2.0830 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 1.0900 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 -0.1700 1.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 57 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 39 1 0 0 0 0 7 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 49 57 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 62 2 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 M END > -4.9 $$$$ Molecule556 junmei 3D 62 65 0 0 1 0 0 0 0 0 1 V2000 1.9790 1.0150 1.0510 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 0.5070 -0.2090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5320 -0.9730 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5840 -1.4290 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.0270 0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0380 -0.5470 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -0.3030 -0.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2320 -0.6100 0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0900 -2.1140 0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4840 -2.7340 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.3980 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -3.0710 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -2.8320 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -2.5270 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -3.6070 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -2.0400 2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -2.2590 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 0.1380 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -0.0610 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -0.2910 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -1.1330 -1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 1.0780 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 1.8490 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 1.2720 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 1.0850 0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 2.1500 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 3.1870 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 2.0870 1.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 1.3040 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0580 1.8640 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1510 3.0430 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 1.1690 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.7230 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.6110 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 1.3260 -1.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1090 1.0180 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 2.7140 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 3.0600 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.8620 -2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -0.8330 -2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.8940 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -0.2620 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.8380 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -2.8700 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.4620 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -1.8300 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -2.3940 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 -2.3130 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -0.3910 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 0.0340 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -0.6750 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 1.4120 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 2.3480 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4180 3.3740 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 1.9870 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 2.7390 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 0.5600 -0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6890 0.1150 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.8180 -2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 0.0970 -2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 -0.8780 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6260 1.7730 1.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 57 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 39 1 0 0 0 0 7 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 2 0 0 0 0 49 57 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 62 2 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 M END > -4.9 $$$$ Molecule557 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 1.6610 -0.5280 -1.3650 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.4750 -0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8010 0.8540 0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7100 0.9520 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.8570 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.7350 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.2720 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8220 0.0580 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9190 1.5960 -0.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4640 1.8460 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 2.1030 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 2.5010 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.8710 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 2.3100 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 3.3690 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 2.2120 -2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 1.8850 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.2470 -1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -0.0420 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 -0.7030 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 -0.2350 1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -2.0530 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -2.6110 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -2.6330 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 -1.8460 -1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 -2.7020 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -1.5880 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -2.4270 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.6810 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.6720 0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6020 -1.7220 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -2.9160 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -2.9790 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.2400 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.6620 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -1.1000 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -0.2880 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 2.0940 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 3.0000 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 2.0810 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 2.1320 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 2.9820 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 2.2640 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.8230 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.8440 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 1.7930 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.3600 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 -1.6210 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -2.5340 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -1.7010 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 -2.6820 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.4760 0.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9810 -0.5290 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.2740 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -1.4810 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -0.4420 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 -0.3120 -1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 52 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 34 1 0 0 0 0 7 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 44 52 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 57 2 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -3.64 $$$$ Molecule558 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 1.6490 -0.6450 -1.3550 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -0.5570 -0.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8420 0.8060 0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7510 0.9290 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 0.8520 -0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4580 0.7020 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.2290 0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8060 0.1370 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8430 1.6810 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3800 1.9730 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.1350 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 2.5500 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 2.8760 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 2.3960 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 3.4640 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.2550 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 2.0080 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.2030 -1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 0.0230 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0480 -0.5630 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -0.0460 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -1.9120 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -2.5080 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 -2.4550 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -1.7040 -1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0760 -1.1810 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.5800 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.3860 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -1.6990 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -1.7080 0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5440 -1.7330 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -2.9810 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -3.0600 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.1550 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -0.9820 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -0.2310 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 0.7750 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 2.0050 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.9690 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.9360 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 1.9960 0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9680 2.1170 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 0.6550 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 0.5900 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.4910 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -0.6610 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -1.8780 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 -2.8230 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -1.8770 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 -2.8290 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.6020 0.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9670 -0.6130 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -0.5480 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.2170 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.5420 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -0.6870 -1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 3.0420 -0.0420 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 51 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 34 1 0 0 0 0 7 27 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 57 1 0 0 0 0 43 44 2 0 0 0 0 43 51 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 56 2 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 M END > -5.61 $$$$ Molecule559 junmei 3D 65 68 0 0 1 0 0 0 0 0 1 V2000 2.6790 0.6370 -1.3000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -0.3220 -0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5540 0.3470 0.7630 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3180 -0.3770 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.9130 0.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 1.6220 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.1710 -0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9230 0.6700 -0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0610 1.6560 0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8000 1.3320 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.6630 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.1410 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 2.6790 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 2.9860 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 3.3460 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 2.5520 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 4.7680 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 5.4740 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 4.9550 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 4.9060 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 1.4280 -1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 2.0880 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -0.1910 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -0.5630 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -0.6120 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.6240 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.0860 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -1.9150 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -2.5200 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -1.9600 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 -3.9260 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -4.2810 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4510 -3.9140 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -4.6000 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.8030 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.6030 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -0.0600 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.3670 -1.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2850 -2.2160 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -1.8840 -2.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -1.2040 -2.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.2720 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.8060 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.8550 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -2.0140 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 1.4730 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 1.8940 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.2660 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 0.9280 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.7560 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 0.2220 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.2330 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 0.7330 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0260 1.5700 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3570 0.2040 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7930 -0.9210 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 -1.3710 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -1.4340 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -2.3230 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -0.8980 0.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5080 -2.0760 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -2.3660 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.8270 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -2.9410 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 0.6880 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 60 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 42 1 0 0 0 0 7 35 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 2 0 0 0 0 52 60 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 65 2 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 M END > -4.13 $$$$ Molecule560 junmei 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 1.4940 -0.3750 -1.4790 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.3520 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5940 0.9690 0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4820 1.0480 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.9820 -0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6630 0.8680 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -0.1500 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0330 0.1990 -0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1070 1.7330 -0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6470 1.9830 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 2.2340 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 2.6450 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 2.9900 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 2.3800 -1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 2.0200 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.0580 -1.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.5740 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -0.5360 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 0.1090 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -2.0640 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -2.4980 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 -2.3580 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -2.5710 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 -3.5270 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.4550 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -2.3090 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.5180 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -1.5560 0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3720 -1.6360 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -2.7880 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -2.8280 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -0.1320 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 0.7830 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.9720 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -0.2190 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 2.2170 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 3.1190 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 2.2240 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 2.2420 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 3.0980 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.3550 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 0.9380 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 0.9720 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 1.9260 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -0.2240 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 -1.4930 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -2.4020 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -1.5860 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 -2.5730 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.3690 0.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7320 -0.4520 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 0.3450 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.4090 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -0.3760 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -0.1640 -1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 50 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 32 1 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 50 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 55 2 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -3.69 $$$$ Molecule561 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.3640 1.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.3450 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2 $$$$ Molecule562 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.3740 -0.0020 -0.5340 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.0010 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.2170 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 2.1530 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.2180 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 2.1560 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.0010 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.2170 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -2.1550 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -1.2180 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -2.1550 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.0010 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.8890 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.8830 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.0030 -1.1800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > -2.54 $$$$ Molecule563 junmei 3D 49 51 0 0 0 0 0 0 0 0 1 V2000 6.4420 -3.9010 -0.3030 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 -2.6920 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 -2.0460 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 -2.5350 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -0.7630 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 -0.2960 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -0.1080 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 -0.7650 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -0.3080 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -2.0500 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2230 -2.5420 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 1.1830 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 1.7590 1.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.9120 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 1.8770 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.9630 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.3500 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 1.8730 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.2850 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.5650 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 1.1400 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 2.6330 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.8870 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 1.0810 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 2.1350 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 0.7750 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.2110 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -0.7220 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.7440 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -0.1270 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 1.1000 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 1.9530 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 0.9300 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.4790 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.1390 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 2.5680 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -1.2020 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.3820 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.5760 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -1.7730 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -2.3660 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 -2.2090 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -3.1300 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -1.4490 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 -0.2500 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2670 0.3410 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 0.1870 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9470 1.1140 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 -1.9910 0.2090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 47 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 M END > -4.43 $$$$ Molecule564 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.7300 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -1.97 $$$$ Molecule565 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 4.1120 -0.2720 -0.0080 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -0.0030 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 1.3140 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 2.1110 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 1.5990 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 2.6160 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 0.5680 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.7410 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -1.5350 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -1.0270 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -2.0350 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 0.9180 -0.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 1.9070 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 0.1460 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 0.6710 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -1.2970 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.4390 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.5170 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -1.9840 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.78 $$$$ Molecule566 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7100 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > -1.8 $$$$ Molecule567 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6080 0.6730 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 2.3590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 1.0280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 1.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -1.2950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -2.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -2.0080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -0.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > -1.07 $$$$ Molecule568 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 -2.2160 0.8800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.5630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 2.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 1.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -0.8170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -1.8300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -1.6920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -2.8050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -0.3620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.97 $$$$ Molecule569 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.1320 1.2620 -0.6440 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 0.1940 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 0.4780 1.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.2010 -0.3520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.1180 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -0.4190 -1.4610 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 1.3030 0.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -1.5000 0.8450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > -3.04 $$$$ Molecule570 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.2930 1.1970 -0.4480 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.0820 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 0.0740 1.4320 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.3520 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 0.0820 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 0.0740 -1.4320 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.1970 0.4480 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.3520 0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 M END > -3.12 $$$$ Molecule571 junmei 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 -2.6230 -3.0190 0.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -2.0300 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -1.7880 1.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -2.4360 -0.9400 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.7660 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.8260 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.3600 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.5390 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 1.6450 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 0.4940 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 0.5990 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 3.0080 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 3.0480 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 3.7850 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 3.1860 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.4220 -0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -0.4190 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 0.1350 0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.5840 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5480 -0.0800 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -1.9830 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -2.5680 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.6110 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -3.6900 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -1.8320 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.4800 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.9800 -0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -2.6120 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -3.5540 -1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.6150 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.9510 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 1.3220 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 2.8060 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 2.5870 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 3.6510 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 3.1050 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 30 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.21 $$$$ Molecule572 junmei 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 -3.3030 2.8870 -0.4680 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 2.1790 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 2.9500 1.6410 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 1.9020 1.0830 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 0.8870 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -0.2060 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.3960 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -2.2620 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.4780 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -0.3640 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 0.8050 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 1.6440 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -0.4130 1.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 0.3860 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -1.4050 0.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7080 -1.2990 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -2.7900 1.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -2.8850 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.9830 0.1030 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -3.2500 -1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -4.0790 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -1.1250 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -1.1250 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -1.9170 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.2090 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 0.3140 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -0.5600 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 1.5590 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 1.6360 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 2.7030 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 3.6600 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.6030 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 3.4840 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.3590 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 1.2920 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.2200 -1.0430 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 -1.2540 -2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 1.0450 -1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -0.5360 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5920 -0.5880 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 -1.3720 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 34 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 36 39 1 0 0 0 0 36 37 2 0 0 0 0 36 38 2 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.59 $$$$ Molecule573 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.6240 -1.7200 -0.4660 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.5000 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.1400 1.0540 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.3710 -1.0880 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.5320 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 0.6350 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 0.4840 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.3410 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -0.7810 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -0.8780 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -1.9130 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -2.8840 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.7880 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -2.6840 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.9480 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.1640 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 3.0170 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 3.8600 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > -1.6 $$$$ Molecule574 junmei 3D 56 59 0 0 0 0 0 0 0 0 1 V2000 -2.3800 4.1430 -0.7690 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 4.1140 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 4.6310 0.9030 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 4.8780 -1.1820 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 2.6770 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 1.6590 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 1.9720 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 0.2990 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0950 0.0270 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9430 1.0470 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9690 0.8230 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 2.3640 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1540 3.1260 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 -1.5070 0.2720 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -2.4070 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -1.9380 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.8710 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -2.6380 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -4.1610 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -4.8380 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -4.5750 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 -5.5680 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -3.7060 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -4.0480 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -0.6650 0.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -0.3280 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.1670 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 0.4900 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 0.0370 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 0.9660 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.7410 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 0.2160 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.9030 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.7380 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 0.8150 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 1.1840 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.4360 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 2.1370 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 1.2590 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 1.8790 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1250 1.7320 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -0.1130 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -0.9640 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.4270 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.7740 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.1210 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.4650 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.7530 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -0.0320 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.4130 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0240 -1.0410 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 0.7740 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 1.8260 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4630 0.3710 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 0.6890 -1.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1050 -0.2330 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 46 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 49 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > -4.15 $$$$ Molecule575 junmei 3D 52 55 0 0 0 0 0 0 0 0 1 V2000 2.2420 -5.5030 -0.7950 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -4.4480 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -4.1490 -1.4490 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -4.7880 0.6590 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -3.2360 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -1.9630 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -1.9250 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.7950 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -0.9810 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -2.2550 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -2.3790 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -3.3790 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -4.3460 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7450 0.3050 1.4250 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 1.5270 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.5070 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 2.6990 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.8130 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 3.8030 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 4.6840 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 3.7690 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 4.6190 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 2.6410 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 2.6400 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.4310 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 0.5700 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.5300 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.1680 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 0.4640 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -0.5370 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 1.1200 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 0.9080 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.5490 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 1.5120 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -0.2430 -1.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 0.2380 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 -0.6180 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 0.9210 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.9290 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.8360 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 1.2130 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.0080 0.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.4250 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -1.1370 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 0.4300 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -1.1250 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -1.4950 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -1.9940 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 0.6820 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 0.0000 3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.5580 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 0.9970 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 46 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 49 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -4.52 $$$$ Molecule576 junmei 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 -6.2370 -1.4620 0.2700 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -1.3090 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5040 -0.9000 -1.7330 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -2.5080 -0.5960 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -0.2760 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.2790 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -1.0070 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 0.6830 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 1.6870 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.7020 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 2.4590 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 0.7360 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 0.7880 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 2.8260 1.9190 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.9550 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.8030 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.9180 -1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.0800 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 3.1410 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 3.2130 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 4.2680 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 5.2050 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 4.1710 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 5.0330 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 0.5860 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.7040 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -0.8360 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.5240 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -0.8370 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.7400 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.0470 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -2.2060 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.9670 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -2.2550 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -2.4890 0.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -3.8570 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -3.9380 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -4.0930 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -4.5790 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -1.5400 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -1.5770 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.5250 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2510 -1.8020 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -5.3 $$$$ Molecule577 junmei 3D 57 59 0 0 1 0 0 0 0 0 1 V2000 -7.2570 3.5680 -0.3990 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9980 3.5740 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 3.9150 1.4080 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 4.4980 -0.5770 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 2.1940 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 1.0360 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 1.1260 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -0.3820 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 0.7810 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.7220 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 2.0550 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3380 2.9240 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -1.6030 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -2.4730 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -1.9440 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7910 -1.3260 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -3.4150 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -4.0620 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -3.7710 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -3.6880 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -4.7980 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -3.1020 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -3.6900 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -4.7290 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -3.5200 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -3.0380 -3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -1.6470 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.1060 1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -0.8910 0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.6650 1.8730 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1150 -0.3710 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.4470 1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.4250 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.3850 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 1.4410 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 2.5210 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 3.3340 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 2.5480 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 3.3700 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 1.5110 2.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.5390 3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 1.4070 -1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 1.3260 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 0.2120 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -0.5860 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 0.1310 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -0.7150 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8970 1.1460 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9610 1.0840 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3670 2.2370 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 3.0110 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9820 2.3200 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 3.1570 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -1.8590 2.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.9150 2.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -1.6350 0.1550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 57 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 53 2 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 3 0 0 0 0 M END > -8 $$$$ Molecule578 junmei 3D 38 40 0 0 0 0 0 0 0 0 1 V2000 -6.1110 0.8930 0.0560 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.0470 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 0.5320 2.0620 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5320 -0.9960 1.1140 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 -0.6560 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 0.0230 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 0.9540 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -0.5110 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -1.7270 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -2.1440 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -2.3940 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -3.3180 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4410 -1.8560 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3810 -2.3750 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.1790 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.5140 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 2.0140 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 2.3020 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 1.6190 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 2.2020 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 0.2890 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.5190 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -1.6990 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.2830 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 0.3500 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 1.2610 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2220 -0.2140 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 0.2740 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 -1.4160 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -1.8500 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 -2.0520 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9330 -2.9740 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -1.4880 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.9770 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 3.7500 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 4.2610 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 3.8960 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 4.1820 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.44 $$$$ Molecule579 junmei 3D 44 47 0 0 0 0 0 0 0 0 1 V2000 4.1430 -1.7380 0.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -0.5590 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 0.3660 1.0960 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -0.7310 -0.6450 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -0.0870 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.2700 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 -0.7190 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.1340 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 0.8990 -2.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 1.3480 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 1.1200 -2.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 1.6900 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 0.6230 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 0.8200 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 0.0050 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.0480 -1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.6780 -2.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.7250 -3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -1.2150 -3.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.1270 -2.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 0.3280 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.8590 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -1.3050 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -2.5010 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -2.5030 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -3.7210 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -4.6210 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -3.7760 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -4.7140 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -2.6160 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -2.6640 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -1.3960 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -0.5350 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.2490 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 2.4820 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 2.5560 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 3.6480 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 4.5770 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 3.6130 2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 4.5100 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 2.4170 2.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 2.3950 3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.2500 1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.3600 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 34 1 0 0 0 0 15 23 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 M END > -8.4 $$$$ Molecule580 junmei 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 4.0940 -1.1750 1.7850 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -1.1300 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -0.9040 -0.1240 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.3260 0.0010 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -0.0230 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 -0.2580 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -1.2270 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.7620 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 2.0190 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 2.7960 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 2.2720 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 3.2440 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 1.2620 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 1.4880 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.4810 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -0.8740 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -1.3500 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -1.4800 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -0.6920 -0.3620 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8550 -0.5960 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 0.7050 0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7830 1.2340 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 1.3800 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 2.5910 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 0.6500 1.9320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -1.8560 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -2.0790 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -1.5890 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -3.3260 -0.8420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > -4.05 $$$$ Molecule581 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -5.6220 -0.4730 0.1960 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 -0.8400 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.9460 -1.6780 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 -2.0460 0.1760 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 0.1920 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.1750 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.1910 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.7740 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.0930 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 2.8220 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 2.4750 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 3.4940 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 1.5340 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 1.8570 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 0.3860 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -0.7200 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.2300 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -2.1210 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.5060 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.7080 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.1970 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2600 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 1.6730 -0.8140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -1.0720 0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 -1.5820 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4190 -1.9710 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -2.7750 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -1.4110 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -2.4080 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -4.04 $$$$ Molecule582 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.7690 1.3640 -0.6600 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.2040 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -0.7810 -0.5970 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 0.3310 1.2820 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.1250 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 0.9110 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.9440 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.6100 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -0.7300 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -0.9680 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -1.7670 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -2.7960 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.4660 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -2.2780 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.6000 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 1.3850 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 2.5630 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.47 $$$$ Molecule583 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 5.0070 -0.0580 -1.6030 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 0.6600 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.5310 0.4110 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 1.9670 -0.8350 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.1500 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.6100 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.3430 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 0.1070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -0.8080 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.1290 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.3000 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -2.0260 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.8400 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -1.2520 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.6700 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 1.5980 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.0430 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.6460 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.0710 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.4140 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -1.4470 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -1.9830 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -2.1220 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -3.1760 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -1.4180 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -1.9440 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 2.0130 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.6200 0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 2.6860 0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8130 3.6010 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 M END > -4.36 $$$$ Molecule584 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 4.3120 1.2200 -1.8340 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.7330 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.1860 -0.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 1.7460 0.2070 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 0.1070 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.6610 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.5310 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.0860 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -0.9570 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.3290 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -1.4960 1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.3020 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.9700 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -1.3860 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 0.7170 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 1.6780 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -0.0540 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -1.3630 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -2.1460 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -3.1870 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 -1.6060 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -2.2260 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -0.2490 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8330 0.1530 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.5460 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.8850 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 2.5390 0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 2.4750 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 3.3770 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M END > -4.17 $$$$ Molecule585 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -5.3400 0.0380 -0.6580 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 -0.6490 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -1.0550 1.1140 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 -1.7350 -0.9130 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 0.2300 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -0.3570 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -1.4320 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 0.4370 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 1.8350 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 2.4830 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 2.4240 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 3.4940 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.6270 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 2.1010 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.2210 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.2270 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.2680 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.4500 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.5810 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -0.1210 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 0.4940 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.4720 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 -0.9570 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -1.9820 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 -2.4740 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -2.0530 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -2.5100 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -3.43 $$$$ Molecule586 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.6730 0.6570 1.0950 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -1.2600 0.0140 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.6330 -1.1100 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -0.0220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -2.1890 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 2.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 2.1360 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.51 $$$$ Molecule587 junmei 3D 12 11 0 0 1 0 0 0 0 0 1 V2000 1.8810 0.8830 -0.5270 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.2230 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.1650 1.3540 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.3160 -0.4380 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -0.3100 -0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2000 -0.3380 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.5040 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.4430 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.8870 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 0.7810 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 0.9330 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 1.8140 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 0.3 $$$$ Molecule588 junmei 3D 41 42 0 0 1 0 0 0 0 0 1 V2000 -5.9210 -1.2020 1.8000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 -1.1370 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1180 -0.1580 0.2640 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -2.3200 0.0840 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -0.8420 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.2630 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 0.8830 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 0.6340 -0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1280 0.9100 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.3730 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.1060 -0.3430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9050 -0.8220 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -0.4120 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -0.5890 -2.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -0.4960 -1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -0.4940 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.3440 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 0.4160 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -0.5780 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 0.5980 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.5220 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -0.7310 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -1.9080 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -1.8320 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -2.9510 0.1800 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -3.0970 0.1230 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 -0.8130 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 -1.6980 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 -0.8630 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 0.0610 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 1.6390 -0.0400 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 1.7850 0.0170 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.6420 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.8810 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 2.4930 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.7770 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 2.4230 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 2.2050 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 3.3990 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 2.4590 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -1.9740 -1.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 10 33 1 0 0 0 0 10 37 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 27 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -7.32 $$$$ Molecule589 junmei 3D 50 52 0 0 1 0 0 0 0 0 1 V2000 -6.6310 -2.5000 -0.8590 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.1500 -1.3350 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7230 -0.6700 -1.4380 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0990 -1.6080 0.5200 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -0.4990 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -0.1270 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -0.3920 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.7130 -0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1400 1.7390 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.0270 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.5070 -0.7400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5600 -0.2530 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 1.7380 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 2.8140 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 1.6270 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 2.7390 -0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3500 3.3700 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 2.2350 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 1.1990 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.7700 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 0.7040 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 1.2950 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.9570 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 2.3340 -1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 2.7780 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 2.7990 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 3.5970 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -0.2870 1.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.3810 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -1.8980 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2510 -1.4110 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 -3.0420 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 -3.4270 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -3.6880 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -4.5660 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -3.1970 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -3.7020 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -2.0540 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -1.7000 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 3.5130 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 4.1890 1.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -1.5580 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -1.9000 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -1.8550 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.0380 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.7460 1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 0.5240 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 1.8220 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.4290 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -0.0260 1.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 5 6 2 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 10 42 1 0 0 0 0 10 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 38 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 3 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -8.18 $$$$ Molecule590 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -5.1090 1.3740 -1.3380 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9360 0.8060 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 1.5330 0.8110 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4300 -0.4530 -0.1390 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 0.7620 0.2800 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 2.1130 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.1120 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.0970 -0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.8700 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -0.3670 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -1.7070 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.9910 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -3.0110 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.9560 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.3730 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.6620 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 1.6810 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 1.4370 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 2.3550 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 1.4580 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.4750 -0.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 2.7490 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 3.5480 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 3.0210 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2660 2.6150 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 -1.2850 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.6880 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.4100 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -2.0420 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.8410 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -3.8060 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -2.7280 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -2.8250 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.24 $$$$ Molecule591 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 -6.3900 0.2880 1.1760 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9770 0.2410 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8290 1.5000 -0.5830 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9000 -0.4110 -0.8560 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -0.6370 -0.2070 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5820 -1.9940 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9340 -0.6390 -1.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 0.1520 0.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 1.1380 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.3170 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.5540 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.0820 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 0.7340 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -1.2320 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -2.0940 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -3.1130 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -1.6300 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -2.2870 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.8460 -0.3340 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -2.3200 -1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -2.9310 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.5300 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.0190 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.3690 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 1.0790 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 1.4990 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 1.5950 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 2.4110 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 1.0530 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 1.4520 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -0.0070 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.4100 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 1.9800 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 1.9750 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 2.5250 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 2.4930 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 33 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.8 $$$$ Molecule592 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 -4.0060 2.8810 -0.1410 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 2.3360 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 3.1410 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.7440 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 1.4610 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 2.0930 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 0.7490 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.7500 0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -0.5780 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.4850 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -2.8600 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -3.5460 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -3.3550 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -4.4100 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -2.4750 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -2.8540 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -1.1020 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -0.4610 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -0.9960 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.8340 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.3970 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -0.1610 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.0300 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.8420 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.7830 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.4260 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 2.0450 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.2100 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 -0.1130 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.5820 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -1.5100 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 1.5130 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 2.7170 0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 17 2 0 0 0 0 9 10 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 30 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 M END > -4.8 $$$$ Molecule593 junmei 3D 56 58 0 0 1 0 0 0 0 0 1 V2000 -7.7910 2.1380 0.5910 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 3.1210 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8890 2.9220 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 4.2960 0.1720 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7900 3.2200 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 2.0790 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 1.9440 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 2.7220 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 0.7950 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 0.6990 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -0.2170 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 -0.0570 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -0.8120 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 1.0910 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 1.2100 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -1.4580 -0.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3100 -1.4190 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -2.7960 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -2.9270 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6500 -2.8260 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -3.7920 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -2.0490 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -2.6700 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -3.9770 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -4.9100 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -3.8670 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -4.0320 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.3870 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.7650 1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.9130 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -1.0130 0.8130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8610 -0.6510 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -0.1660 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.6550 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 0.6900 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.4150 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 1.4040 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 2.0210 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 0.5850 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.5650 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -0.2050 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.8410 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 2.2230 0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 1.8050 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9030 2.7170 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5950 3.7190 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2380 2.3230 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9490 3.0210 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 1.0240 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 0.7220 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 0.1220 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -0.8720 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3910 0.5150 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 -0.1800 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.3790 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -3.5870 0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 43 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 53 2 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 3 0 0 0 0 M END > -6.88 $$$$ Molecule594 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.6320 -2.7120 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 -0.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2900 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 1.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 2.4980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 1.8800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 -2.7430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 17 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -4.55 $$$$ Molecule595 junmei 3D 35 36 0 0 1 0 0 0 0 0 1 V2000 0.8780 1.6790 -3.2610 I 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 0.9940 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.1950 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 0.8170 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 0.1450 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.1520 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -0.1270 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 0.3160 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 0.1440 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.8260 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.2720 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.6390 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.0830 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9130 0.5370 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 1.1570 -0.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 1.6080 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 0.7520 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -0.7090 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 -0.7720 1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -1.3530 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 -1.8210 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.3270 2.9120 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 1.8520 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.9600 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -0.3500 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.7080 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.2170 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 -0.7600 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 0.5680 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 0.9340 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 1.4240 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.4400 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3770 -1.5520 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2640 -2.4990 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -3.1740 -1.2250 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > -5.22 $$$$ Molecule596 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 2.8940 -3.3620 -0.1060 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -1.3490 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -0.2890 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.0340 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.2720 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 2.2790 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.2100 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.1010 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -1.9220 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.4750 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 1.3830 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.3470 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.6500 0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7430 1.5170 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.8920 -0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 1.6280 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 0.1660 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.5820 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -0.4990 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.7850 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -2.4940 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.7500 0.8510 I 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -0.5880 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.0620 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 10 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.86 $$$$ Molecule597 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.7830 -3.1150 0.0630 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -1.2590 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.0340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.1540 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 2.0840 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.0710 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -1.2770 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -2.2230 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -0.0890 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -0.1050 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 3.1130 0.0900 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -0.0720 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.7110 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 3 0 0 0 0 13 14 1 0 0 0 0 M END > -3.61 $$$$ Molecule598 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1850 3.1140 -0.1620 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 1.1610 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 0.9640 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -0.3530 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -1.4490 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -2.4650 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.2470 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 0.0550 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 0.2070 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -2.9220 -0.0390 I 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.6090 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -1.7670 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 0.3990 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.0860 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.0430 0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.7820 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > -3.31 $$$$ Molecule599 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 5.3270 0.5260 -0.7120 I 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 0.3770 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.8740 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -0.9340 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 -1.8930 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 0.2460 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 1.4960 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 1.5580 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 2.5180 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 2.9830 1.0880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 0.1860 1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -0.1260 0.0830 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.0690 0.6710 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.8700 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.0140 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.6510 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 2.5760 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 1.7160 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 -1.6170 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.7640 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -2.7960 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -3.6530 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 -2.7590 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -2.3710 -0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 24 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -6.62 $$$$ Molecule600 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.1640 -1.3520 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 0.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 1.3890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 2.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.9110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -1.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -2.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 1.9950 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.54 $$$$ Molecule601 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -2.6840 3.1570 0.6650 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 1.0930 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.1890 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -1.1890 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -1.9060 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -1.6580 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -2.7130 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 -0.7570 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -1.1160 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 0.6110 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 1.2910 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 0.6300 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.7070 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -0.1920 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.0960 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.0150 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.2680 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 2.1620 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 1.3950 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 2.3540 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 0.2820 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 0.3820 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -0.9590 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6930 -1.8150 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -1.0880 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 -2.0480 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -4.21 $$$$ Molecule602 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.9620 -3.1690 -0.2720 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -1.2710 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 1.1660 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 2.1460 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 1.0930 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 1.9990 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.1540 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.2120 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -1.3280 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -2.2840 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 0.1400 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -0.7660 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 1.3250 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.3220 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.73 $$$$ Molecule603 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.1600 -1.4640 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -2.4110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 1.4700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 2.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.4770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.7140 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > -3.55 $$$$ Molecule604 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.3610 -1.9040 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -2.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 2.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 1.2290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 0.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.9150 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -2.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -3.27 $$$$ Molecule605 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.5230 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -4.56 $$$$ Molecule606 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.5100 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -4.03 $$$$ Molecule607 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.4750 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -3.13 $$$$ Molecule608 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 4.8720 -0.3370 -0.0070 I 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.0590 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 1.3670 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 2.1780 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.6250 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 2.6350 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.5780 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.7220 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -1.5270 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.9820 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.9840 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.9010 0.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 1.8880 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 0.1070 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 0.6120 0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -1.3360 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -2.0190 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -1.5770 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -1.4660 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -3.25 $$$$ Molecule609 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.4550 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > -2.78 $$$$ Molecule610 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -3.1380 -1.1760 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.5830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 2.5830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 -1.1760 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -3.46 $$$$ Molecule611 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -3.1380 1.1760 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 0.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -0.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -2.5830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.5830 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 1.1760 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > -3.46 $$$$ Molecule612 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -4.2860 -0.7160 0.2310 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.7950 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 0.7750 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 1.7700 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.6090 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.4640 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.6220 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.6810 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -0.6740 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -1.5430 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -0.8780 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -1.8000 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -1.0150 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 0.2760 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 0.0110 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 1.1740 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.6040 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 1.4290 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.9290 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -0.5770 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -0.2510 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.9380 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.3870 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -4.81 $$$$ Molecule613 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -3.6420 -0.5010 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.2410 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.2410 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -0.3530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.9840 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.9840 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.0580 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.0580 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -1.1620 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -1.1620 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.96 $$$$ Molecule614 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5950 0.6670 -0.1560 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -0.7490 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.7330 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -0.7920 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.3750 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.2280 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -1.2050 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 0.8780 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 0.7420 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 1.0390 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 1.7570 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -2.29 $$$$ Molecule615 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.2430 1.2270 -0.5550 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.6710 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.3370 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -1.1150 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.4890 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -0.0110 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -1.4750 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 0.3350 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -0.1800 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.6450 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.0710 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 M END > -0.43 $$$$ Molecule616 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.3890 -0.2960 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 1.2200 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 1.2200 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.1130 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -0.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -1.1130 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > -1.6 $$$$ Molecule617 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.7630 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8760 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8760 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -1.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > -2.34 $$$$ Molecule618 junmei 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.9460 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -0.8460 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -0.0820 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.9280 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 M END > -1 $$$$ Molecule619 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -2.5050 0.0000 0.0770 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.0000 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.0000 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -1.2580 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.2630 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.2800 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -2.1460 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 1.2580 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.2800 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.2630 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 2.1470 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > -2.09 $$$$ Molecule620 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.5320 -0.0850 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.0850 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -3.22 $$$$ Molecule621 junmei 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.5320 -0.0850 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -1.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.0850 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > -3.22 $$$$ Molecule622 junmei 3D 45 48 0 0 1 0 0 0 0 0 1 V2000 4.0480 -0.6670 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -0.5060 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 0.3280 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -1.3210 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 -1.1190 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.3840 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 -3.0540 -2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -2.5470 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -1.7770 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 -2.0370 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 0.2470 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 1.1920 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -0.2190 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.5020 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 1.4330 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.6800 0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 1.0130 1.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8630 1.5400 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -0.7080 1.7260 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.2970 2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -1.2240 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.2920 3.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 1.5290 0.4470 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4230 2.2930 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 2.1560 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 2.5370 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.5000 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -0.4270 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.7540 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 1.8660 -1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -0.4220 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -0.1240 -2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -1.2480 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0450 -0.8650 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4500 0.0330 -0.6980 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9270 -0.8690 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8000 -0.6900 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -1.8730 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0040 -2.5800 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -1.8600 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -2.5300 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 2.2010 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 3.5500 -0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 3.9890 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.7120 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 42 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 40 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 45 2 0 0 0 0 43 44 1 0 0 0 0 M END > -1.32 $$$$ Molecule623 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -3.2620 -0.0930 0.0980 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.1980 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.1760 -0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.0210 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 1.1680 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 2.1430 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 1.0770 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 2.2300 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 3.1030 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 2.2600 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.0500 -0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 1.0980 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 2.0430 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.9690 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.2030 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 1.3310 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 2.0630 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.0720 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.1380 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -0.0420 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.2970 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 -2.2040 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -1.2930 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.2690 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -1.2990 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.1770 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -2.4160 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -3.2310 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -2.5510 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -0.1610 0.3360 O 0 5 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 1 30 1 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 1 1 1 M CHG 1 30 -1 M END > -1.99 $$$$ Molecule624 junmei 2D 22 24 0 0 0 0 0 0 0 0 1 V2000 1.3110 -1.5120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 0.8670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -0.2240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -2.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -1.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 2.0790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 3.0140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2620 1.8120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -0.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.68 $$$$ Molecule625 junmei 3D 28 30 0 0 0 0 0 0 0 0 1 V2000 1.3760 -2.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -2.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -3.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.4130 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 2.3630 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.4130 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 2.3630 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -1.1290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -2.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 2.0360 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 2.0360 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.2220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 1.4510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 2.0360 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 2.0360 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 1.2220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 2 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.97 $$$$ Molecule626 junmei 2D 23 25 0 0 0 0 0 0 0 0 1 V2000 -0.7530 2.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -0.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 1.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 3.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 2.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.0660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -2.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -1.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -2.3990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -2.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 2.0110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -2.78 $$$$ Molecule627 junmei 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 -2.9120 0.9690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 0.9440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -0.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.9710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 2.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 3.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.1640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 3.0990 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.0150 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.9620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -0.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -0.1370 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -2.3260 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -1.4620 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -2.4450 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -1.4790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -2.4620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -1.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.3160 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -0.0960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > -3.36 $$$$ Molecule628 junmei 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -0.6210 -1.0970 -0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.2580 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 0.2810 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.0850 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.8830 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -3.3920 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -3.6960 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -3.7590 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -3.8540 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -1.5750 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.8640 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -2.5450 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -1.6470 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -0.7510 1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -2.7060 1.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -2.6510 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 1.5390 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 1.5810 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 2.7350 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.6840 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 3.5960 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.4410 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.4300 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 3.9420 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 4.3220 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 5.2890 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 3.6000 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 4.4230 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -1.6240 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -2.7460 -1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.8840 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.1470 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 -1.1980 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -1.9590 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.4930 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 -1.0950 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 -2.0590 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -0.4570 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -0.9320 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.7960 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 1.2850 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 1.4150 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 2.3850 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.7820 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 1.3140 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 M END > -5.54 $$$$ Molecule629 junmei 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -0.6020 -1.0340 -0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 0.3020 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.2980 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.0630 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.8300 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -3.3450 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -3.7390 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -3.7650 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -3.6720 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -1.5760 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -0.8080 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 -2.4740 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.8470 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 -1.0510 1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -2.9750 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -3.0470 2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.5330 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 1.5500 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 2.7390 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.7240 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 3.6460 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.5050 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 1.5320 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 3.9190 0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3210 4.4410 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 4.6330 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 3.7620 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 5.3850 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -1.5390 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -2.5840 -1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.8640 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -0.2190 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -1.1200 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -1.7910 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -0.4790 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 0.7020 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 1.2070 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 1.2780 1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 2.1760 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 0.6950 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5400 1.1400 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 -0.4620 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6610 -0.9070 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -1.0420 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -1.9330 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 44 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 M END > -5.54 $$$$ Molecule630 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.7190 -1.6090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 1.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 1.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -1.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -1.1960 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -2.5890 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -1.1980 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 3.1320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 3.0070 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 3.0070 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 -2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.9170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -2.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 22 1 0 0 0 0 2 3 2 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -1.94 $$$$ Molecule631 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -0.7870 1.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -1.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 0.8940 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 0.8940 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 2.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -3.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -2.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -0.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 1.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 2.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -1.2 $$$$ Molecule632 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 1.6380 -1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 0.0970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -1.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -2.3050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -1.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -2.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 2.1090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 2.7440 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.3680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -0.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.54 $$$$ Molecule633 junmei 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -2.8070 -0.2270 0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.0570 -0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5270 0.3970 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6960 -0.4040 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -1.2390 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.2300 2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.9630 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -2.0270 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -0.8290 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.8850 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 2.0130 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 2.2790 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 2.7260 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 2.2330 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.8730 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 0.9630 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.6440 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 3.7720 -0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 0.1440 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -0.4680 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -0.5630 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.9940 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -0.1140 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -0.1700 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.3630 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 0.4840 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.8720 1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.0550 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 0.7650 0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -0.3970 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -0.0940 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.8870 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -1.1040 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -1.1170 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.0790 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.4880 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.3690 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -1.7350 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -2.1480 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -0.9270 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -1.9480 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -0.9670 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -0.3830 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 37 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 34 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -1.87 $$$$ Molecule634 junmei 2D 23 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.4420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 2.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 1.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -1.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -2.3810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -1.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.5140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 2.5940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 2 1 0 0 0 0 2 22 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > -3.67 $$$$ Molecule635 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -0.2350 -1.9250 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.8880 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 0.3640 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.3980 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 2.3380 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 1.2130 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -0.0300 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -0.1890 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 -1.0730 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -2.0060 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 2.3320 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 3.2990 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 2.2490 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 2.2670 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.5390 1.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 0.6310 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 1.8080 0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 1.9410 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 2.8940 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 0.8400 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.3950 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -1.2420 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -0.5050 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -1.7600 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -2.7670 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 0.9650 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.1710 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 1.8530 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -3.3110 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -3.9240 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -3.3380 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -3.7500 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.04 $$$$ Molecule636 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.6970 1.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -2.0530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.9750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 1.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 2.8620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 -1.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -1.3590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -1.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 1.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 2 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.16 $$$$ Molecule637 junmei 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 -1.6380 -0.7750 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.8500 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 1.8780 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 2.9160 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.5420 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 2.3430 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.1830 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.1830 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.7750 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.8500 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.8780 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 -2.9160 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.5430 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -2.3430 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -1.1430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -2.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7070 -0.0960 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 -0.3200 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 1.2410 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 2.0430 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.5350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 2.5640 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 1.1430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.1680 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 0.0970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7640 0.3200 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -1.2400 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 -2.0430 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.5350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.5640 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 31 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 15 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -5.4 $$$$ Molecule638 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -1.2530 1.0060 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 0.3370 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.0740 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.7720 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -2.8520 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -1.0420 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 -1.5580 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 0.3650 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.1610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 2.2300 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 0.9110 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 0.9200 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.7650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -2.8460 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -1.0490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 -1.5850 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 0.3580 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 1.0500 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.1310 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 1.1280 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.3130 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 0.5540 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 2.0810 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 18 1 0 0 0 0 2 3 2 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.94 $$$$ Molecule639 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 0.7740 1.6590 0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.5200 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -0.7010 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.8480 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -2.7690 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.8010 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -2.6900 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -0.5960 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 0.5580 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 1.4670 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -0.5460 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -1.3740 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9340 0.3210 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.7520 1.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -0.6810 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.5300 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.6160 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 1.5330 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.4960 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -1.7020 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -2.5630 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -1.7860 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -2.7040 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 -0.3970 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.5910 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -1.1260 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 0.6020 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 1.6820 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 2.7760 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.9620 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.8410 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 3.4290 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 3.6300 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.93 $$$$ Molecule640 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.9550 1.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -2.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -0.4410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -1.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -2.7420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 0.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 2.3910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 2.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.42 $$$$ Molecule641 junmei 2D 17 18 0 0 0 0 0 0 0 0 1 V2000 1.2600 1.5080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.8360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.5760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -2.3520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -1.0920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 2.6250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.3 $$$$ Molecule642 junmei 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -0.7480 0.1330 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 1.1420 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 1.1270 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 2.1730 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 2.1580 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 3.2630 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 4.0600 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 3.3320 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 4.1850 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 2.2870 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 2.3660 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 0.1470 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -0.2810 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 0.7100 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 -1.0170 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.6400 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -1.6910 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -1.7550 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -1.0460 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -1.6200 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -1.0720 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -2.9030 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -3.3400 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -3.6120 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -4.5950 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -3.0300 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -3.5590 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 0.3220 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -0.3680 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 1.3330 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 0.0660 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.6270 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -1.0000 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.4980 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 1.5190 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.1490 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 0.4860 -0.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 -0.8980 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -1.2910 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3580 -0.8970 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -1.5480 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 0.9950 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 0.3680 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 1.0000 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 2.0160 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -4.19 $$$$ Molecule643 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -0.4100 0.0780 0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.1220 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 1.1510 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 2.2300 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 2.2490 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 3.3110 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 4.1340 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 3.3380 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 4.1840 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.2600 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 2.3070 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 0.1850 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -0.2090 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 0.7520 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.0110 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.6650 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -1.6670 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.7610 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -1.0780 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.6630 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -1.1350 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -2.9300 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -3.3750 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -3.6120 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -4.5820 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -3.0190 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -3.5270 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.2100 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.5060 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.2070 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -0.0510 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.5270 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -1.1130 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 0.3440 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 1.4080 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.2310 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 0.0640 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 -0.8430 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 0.4140 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 0.1840 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 1.4800 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -0.1620 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.66 $$$$ Molecule644 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 0.2020 -0.8570 0.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.4240 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.9540 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.3470 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 2.3910 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 0.3950 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 0.7120 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -0.9670 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -1.7020 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -1.3730 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -2.4290 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.8970 0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.8890 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.8500 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.5080 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -1.5200 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -2.5640 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.1960 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.9810 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 0.1470 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 0.4000 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 1.1630 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 2.1910 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 2.8560 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 3.0750 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.8540 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 3.3700 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 3.9100 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -2.0570 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -2.1500 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -2.9650 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -1.9450 2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -1.9130 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -2.8110 3.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.0390 2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -4.75 $$$$ Molecule645 junmei 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 -0.6680 -1.0480 -0.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 0.1920 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.3670 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 2.6320 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 3.5220 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 2.7480 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 3.7220 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.5920 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 1.6750 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.3250 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 -0.5350 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 1.2980 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.9380 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -0.3790 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.7790 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.7870 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 0.1350 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -0.1760 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 1.4480 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 2.1490 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 1.8430 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 2.8430 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -1.3300 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -2.4910 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -2.1840 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -2.7770 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -1.8250 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -3.1060 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -3.5960 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -2.5440 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -3.8720 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -3.68 $$$$ Molecule646 junmei 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 -0.5260 -1.4630 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -0.3200 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.9240 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 2.0770 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 3.0180 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 2.0120 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 2.9030 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 0.7840 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 0.7300 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.3750 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -1.2990 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.0000 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.8660 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 1.9200 -0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 1.8280 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 2.6860 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.6110 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 0.5310 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.5020 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -1.4370 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -0.3770 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -1.5110 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -2.6120 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -2.7490 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -3.3930 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -3.2590 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -2.5940 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -3.67 $$$$ Molecule647 junmei 2D 22 24 0 0 0 0 0 0 0 0 1 V2000 -1.6030 1.5330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.8480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -0.8360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 0.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -3.0050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -2.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -3.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 0.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 0.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -1.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.68 $$$$ Molecule648 junmei 3D 55 61 0 0 1 0 0 0 0 0 1 V2000 -2.3160 -2.2940 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.9460 -0.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3330 -0.9900 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -0.3490 -1.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4830 1.1680 -1.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3090 1.5770 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.7520 -1.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.8230 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -0.3970 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.4790 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -2.4980 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.2590 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -0.0120 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.0370 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 1.9990 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.1830 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.9180 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 1.9150 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 0.3890 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6310 1.0290 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -2.3120 -0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -2.6980 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -3.0920 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -3.4870 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.8620 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 3.0690 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 3.7470 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 4.1210 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 4.5840 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 2.7430 0.9560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5720 3.2460 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 2.1300 1.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 1.0510 2.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.3480 3.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.9860 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.3930 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -1.0790 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.7540 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -2.1900 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.7980 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -2.6670 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.3380 1.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1360 0.4700 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 1.4960 0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7910 1.3660 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.2120 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -0.8950 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 0.6030 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 3.6690 -1.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -1.3450 -2.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.1010 -3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -1.4360 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -2.6620 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -3.1590 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -3.3880 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 39 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 4 1 0 0 0 0 4 50 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 49 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 M END > -2.09 $$$$ Molecule649 junmei 3D 55 61 0 0 1 0 0 0 0 0 1 V2000 -2.0090 -2.4380 -0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -1.1180 -1.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0400 -1.2010 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.3250 -1.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4820 1.1710 -1.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2370 1.5320 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 1.8590 -1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 1.0020 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.2730 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -1.2910 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -2.3350 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.9750 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 0.3100 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 1.3220 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 2.3320 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 0.6240 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 0.6680 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 0.8970 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.2960 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 1.4470 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -1.9730 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -2.2740 1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -1.3930 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -2.6680 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -3.0380 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 3.1780 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 3.6600 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 3.8580 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 4.5780 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.5610 0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2440 3.1480 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.1850 1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 1.0640 2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.2580 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.0970 3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -0.3990 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -0.9920 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -0.9030 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -2.3160 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -2.8300 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -2.8940 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -0.0010 0.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4060 0.2100 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 1.1550 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0940 1.4410 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.6190 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -1.4320 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.1400 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 3.9000 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -1.2500 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -1.0560 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -1.1980 -2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -2.6420 -1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 -3.1720 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -3.2950 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 39 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 4 1 0 0 0 0 4 50 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 49 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 M END > -2.09 $$$$ Molecule650 junmei 3D 47 53 0 0 1 0 0 0 0 0 1 V2000 2.9420 -0.0360 0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 0.6250 1.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3210 0.7570 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.3500 1.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4690 0.6250 1.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4070 1.1560 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -0.2520 1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.2910 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.3040 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -2.3310 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.5160 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -3.2000 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -3.9490 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -3.1140 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -3.7800 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -2.1660 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -2.1300 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.2770 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 1.6990 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 2.3960 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 1.8400 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 1.9780 -0.2990 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1430 3.0260 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.0750 -1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 1.1590 -2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 2.2000 -2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 0.6470 -3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 0.5010 -2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -0.2500 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.8680 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.0680 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -0.8820 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.6910 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 2.0120 -0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0470 3.0120 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 1.5830 0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4260 2.1590 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 2.0690 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 2.5080 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 2.6510 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 -0.3960 1.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -1.3640 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -1.0360 3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -2.3690 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -1.3390 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.3300 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 -2.1980 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 1 31 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 4 1 0 0 0 0 4 42 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 41 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 34 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > -3.32 $$$$ Molecule651 junmei 3D 47 53 0 0 1 0 0 0 0 0 1 V2000 2.9420 0.0360 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.6260 -1.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3210 -0.7570 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.3490 -1.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4690 -0.6250 -1.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4070 -1.1560 -2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.2520 -1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.2920 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.3040 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.3310 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 2.5150 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 3.2000 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.9490 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 3.1140 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 3.7810 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 2.1670 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 2.1310 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.2770 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.6990 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -2.3960 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 -1.8400 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.9780 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1430 -3.0260 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -1.0750 1.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -1.1590 2.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -2.2000 2.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.6470 3.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -0.5010 2.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.2500 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.8680 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.0680 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 0.8820 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -0.6910 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -2.0120 0.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0470 -3.0120 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -1.5830 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4270 -2.1600 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -2.0690 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -2.5080 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -2.6510 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 0.3960 -1.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 1.3640 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.0360 -3.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 2.3690 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 1.3380 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 1.3290 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 2.1980 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 1 31 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 4 1 0 0 0 0 4 42 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 41 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 34 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > -3.32 $$$$ Molecule652 junmei 3D 43 47 0 0 1 0 0 0 0 0 1 V2000 -2.9430 -1.1210 0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.3730 0.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0420 -1.4360 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.1060 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6260 -0.3630 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 0.8570 0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7130 1.6370 0.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4620 1.9780 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.9710 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.0240 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.0700 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.4370 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -2.2240 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -3.1580 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -1.9120 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.5430 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.8550 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.6720 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 0.2950 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.0520 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.2500 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 0.4520 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -2.2050 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -2.4040 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -3.1670 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 2.8950 -0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7280 3.3660 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 2.3730 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 3.0520 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 1.0420 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 0.8670 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.9940 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 3.7400 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 1.3150 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 1.8980 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.9760 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 0.1870 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -0.0010 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 0.5630 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -2.1930 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -1.9570 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -3.1370 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -2.2980 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 37 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 4 6 1 0 0 0 0 6 34 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -1.52 $$$$ Molecule653 junmei 3D 40 44 0 0 1 0 0 0 0 0 1 V2000 -2.6320 0.3400 0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 0.1950 -0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3970 -0.0240 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.0350 -0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4740 -1.9000 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.7230 0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1980 -1.7350 0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9890 -2.3020 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.9900 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.2470 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 0.4600 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 1.5380 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 2.5010 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 3.3340 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 2.3460 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 3.0830 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.2010 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 0.9910 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.1730 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.4590 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 2.3840 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.4230 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -2.7410 -0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4390 -3.0850 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -2.1420 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -2.3780 -2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.3640 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.9760 -2.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 -3.8740 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -3.5940 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.4640 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -1.3840 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.1750 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 0.6410 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.6850 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 1.6100 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 1.3770 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 2.3760 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 1.1660 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 1.3550 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 34 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 4 6 1 0 0 0 0 6 31 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 12 2 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -3.28 $$$$ Molecule654 junmei 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 3.0670 1.0380 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 1.1290 -0.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2950 1.0320 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.0840 0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 -0.0600 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -0.8730 -0.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1760 -1.3910 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.8500 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -2.2810 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -0.3870 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -0.7100 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.4330 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -1.9360 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -1.7900 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -2.2180 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -2.8310 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.2350 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -2.8400 2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.9280 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.5660 2.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -4.0260 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.0810 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 1.4840 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.2800 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 3.3190 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 1.7310 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 2.3460 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 0.3870 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -0.4260 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -1.7420 -0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -1.9850 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -0.1310 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 0.1120 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9290 -0.3050 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 1.1810 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.3730 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 2.1500 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 3.0900 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 2.3080 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 2.0000 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 3.0160 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.8540 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 1.8620 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 37 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -1.87 $$$$ Molecule655 junmei 3D 50 55 0 0 1 0 0 0 0 0 1 V2000 -1.1850 -0.0310 1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -1.1080 0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6580 -2.0710 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -0.7820 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1570 -0.7760 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.7230 0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.8230 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.5000 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 1.5160 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 2.5540 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 1.1650 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 1.9340 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 -0.1900 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.4620 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 -1.1890 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -2.2290 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 0.6210 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7850 1.0490 -0.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9280 0.3150 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 1.2890 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0280 2.2530 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 1.3020 0.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3380 2.1000 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 1.5700 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.3340 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.6060 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.1740 -1.1180 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7940 0.2640 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 0.2910 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2220 1.3440 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -0.1350 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9640 -1.1610 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 0.7010 2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 0.6320 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.5010 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.5720 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 -0.1890 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -0.2430 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -0.6570 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 0.8280 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2200 -0.7280 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.1740 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.9590 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -1.4290 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 2.2560 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.9490 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -2.4490 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -3.0450 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -1.7780 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -3.1430 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 6 47 1 0 0 0 0 6 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 46 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -2.82 $$$$ Molecule656 junmei 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -2.0970 0.1210 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -0.9080 -0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8870 -1.8460 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 -0.3190 0.0530 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0650 -0.5690 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.4990 1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 1.2020 0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7080 1.6910 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 1.3310 -0.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2430 2.2370 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 1.3570 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 2.0580 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.7280 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.0170 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -0.0220 2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -1.1570 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -1.2950 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -2.0920 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.1710 0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.1390 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.7920 2.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -1.4450 0.2880 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6150 -2.2940 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -1.9000 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -2.7980 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -1.1280 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.2000 -1.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -1.4020 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.2500 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -0.2990 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 -1.1820 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 0.8020 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.7580 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 1.9600 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 2.8060 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 2.0170 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 2.9090 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.9160 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.9810 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 0.1990 -2.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 1.0140 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.7320 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 0.3680 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 38 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -0.48 $$$$ Molecule657 junmei 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 -3.3550 0.7350 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.3830 -1.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9720 0.8200 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 0.9010 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 0.1720 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.8100 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.2520 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 2.2300 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 0.2190 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 0.6830 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.6360 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -0.2350 1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6080 -0.3100 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -1.5710 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -2.1300 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -2.1990 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.1540 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.5690 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -1.5080 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.3280 -0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 1.7150 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 2.4350 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 1.2400 -0.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0160 1.4320 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.0250 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 1.9330 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.6280 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 3.3900 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 3.8530 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.2600 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -1.1390 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -0.7530 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -2.5280 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -3.1990 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -3.0460 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -4.1140 0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.1730 1.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -2.5710 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -0.7830 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -0.1220 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 0.4890 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 0.6930 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 1.1700 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -0.5320 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 39 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -1.91 $$$$ Molecule658 junmei 3D 43 45 0 0 1 0 0 0 0 0 1 V2000 -2.7560 -1.1800 -1.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.1780 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2820 0.8800 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 0.6190 -0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8790 0.4910 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -0.2820 0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4800 -0.0470 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -1.7570 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -2.3850 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -2.0640 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.9800 -0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3880 -3.0440 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -1.4210 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -1.4870 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -1.9630 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.0390 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 0.1960 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 0.7420 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -0.0230 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -0.5020 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.0920 1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.3270 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.8340 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -1.3650 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 -0.6570 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 -1.0480 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0220 0.0270 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 0.1630 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.5350 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.0620 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 0.3600 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 0.7630 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 2.1030 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 2.9380 -1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 2.4820 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 3.8400 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 4.2500 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 4.4200 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 3.9060 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 -1.5580 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -0.9110 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -2.5870 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -1.4800 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 31 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > -2.23 $$$$ Molecule659 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 1.1700 0.2430 0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.9540 0.3640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1360 1.9120 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.0710 0.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3100 -0.1550 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.2600 -0.2140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1760 -1.0950 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.8520 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.6480 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -2.2830 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -0.7850 -0.0470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4120 -1.2610 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.0600 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -0.7150 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 0.3190 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 1.1130 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 2.0590 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.0780 -1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -2.1910 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -2.3380 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.7870 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 1.9090 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 0.1820 0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 0.7130 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 1.1530 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 1.6130 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 1.9430 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 0.5930 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -0.02 $$$$ Molecule660 junmei 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 0.6520 -0.6760 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.1440 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -0.9950 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.5930 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 0.7760 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 1.1020 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 1.7100 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.2490 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 2.1770 0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 3.0890 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 2.0980 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 1.0040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -0.3200 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.3300 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 -1.1460 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -1.9950 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 0.1430 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.2990 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 1.2220 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 2.2140 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 3.0560 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 3.1950 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 3.7010 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 3.3660 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 3.6150 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 -1.6170 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -1.4820 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 -2.6250 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -1.4870 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -1.9010 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.8220 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.9360 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -3.2300 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -3.4550 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -4.0300 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -3.2340 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 22 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 19 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.55 $$$$ Molecule661 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -1.6030 0.3390 0.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -0.4460 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 0.0990 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.5920 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.9820 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.5910 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -2.6100 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -3.6820 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -1.8420 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -2.5150 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -3.5090 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -2.0540 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -0.7740 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.3490 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 1.5600 -0.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 1.7560 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2660 2.7490 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 0.6800 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7350 0.8300 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 -0.5900 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -1.4180 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 -2.8260 0.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.0770 0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -0.5870 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -1.5270 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 0.0380 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.8370 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -1.3360 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -1.4700 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 0.3850 -2.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 0.8100 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.5430 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 2.0090 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.8030 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 1.9480 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.4480 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 1.1040 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.6750 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.7480 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 2.5600 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 3.2830 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 3.3960 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 23 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.36 $$$$ Molecule662 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.8100 -1.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -1.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -0.2040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 1.8890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.6130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.7380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.3340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 -0.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -1.6520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.7990 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.3750 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.3160 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.06 $$$$ Molecule663 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.7580 -1.4340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -0.6480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.3910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 1.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 2.5460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 1.9240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 1.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0600 2.1630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 0.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -1.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.1780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.6690 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.6690 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.91 $$$$ Molecule664 junmei 3D 34 37 0 0 0 0 0 0 0 0 1 V2000 0.4160 0.7430 -0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.5460 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 1.6380 0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 1.6020 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 2.4980 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 0.4120 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 0.3920 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.7350 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 -0.6750 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.7660 -0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -2.4600 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -2.1390 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.4440 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.0520 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.5300 0.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.1480 1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.3670 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -1.5120 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -2.0560 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.1620 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -3.2190 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -3.1550 -1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -2.0190 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 -1.9170 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.2470 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -2.8400 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 2.0230 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 2.3570 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 2.4180 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 3.0060 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 1.7760 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 3.1470 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 2.9360 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 4.1540 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 23 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.19 $$$$ Molecule665 junmei 3D 34 36 0 0 0 0 0 0 0 0 1 V2000 -0.2050 -0.9040 0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.3810 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -1.2280 -0.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 -0.8110 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -1.5300 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 0.5570 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 0.8970 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 1.4770 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 2.5330 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.0130 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 1.9420 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 1.7550 0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.7200 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -0.6010 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.6570 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -2.6730 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -1.4100 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.2260 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -0.1040 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 0.0900 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.9510 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 1.9490 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 2.8310 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 3.1950 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 2.4670 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 3.6600 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.9880 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 -2.1630 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -2.4410 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -2.9740 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -2.0060 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -2.9350 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.1990 3.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.7810 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 2 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.32 $$$$ Molecule666 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -1.2020 -0.5310 -0.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.4500 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -1.6020 0.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 -1.6710 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -2.6190 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 -0.5200 1.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5570 -0.5710 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 0.6950 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 1.5810 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.7470 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 1.9720 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 2.3000 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 3.2680 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.5530 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.1400 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.5600 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 -1.6370 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 0.1160 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 1.5230 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 2.0730 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 2.2390 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 3.7580 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 4.1220 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 4.1380 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 4.1370 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -0.5750 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -2.0120 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -2.2980 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.2570 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -2.5990 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.0160 1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -0.7760 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 0.4180 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 0.7540 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 2.8170 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.5780 -1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -1.4290 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -1.4450 -2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -3.0290 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -3.6790 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -3.1590 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -3.3390 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 35 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -4.87 $$$$ Molecule667 junmei 3D 38 40 0 0 0 0 0 0 0 0 1 V2000 -0.7460 -0.5550 -0.9340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -0.3960 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.5120 0.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -1.4920 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 -2.4170 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 -0.2770 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 -0.2550 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 0.9080 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 1.8440 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.8640 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 2.0610 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 2.2590 -0.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 3.2130 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.3920 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -0.0120 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.8350 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -1.9050 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -0.2860 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.1070 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.5270 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 1.9470 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 3.4530 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 3.8850 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 3.8820 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 3.7040 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -1.1000 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.4930 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -2.1380 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -0.6260 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -2.0540 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 2.9970 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 -1.5840 -2.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -1.5070 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.3620 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -3.0370 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.7020 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -3.2370 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -3.2610 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -5.15 $$$$ Molecule668 junmei 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 0.4240 -1.0820 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 -0.9380 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -2.0530 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -2.0300 -1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -2.9510 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -0.8120 -2.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -0.7900 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.3750 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.3080 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.3300 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.4840 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 1.6670 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 0.6450 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.6840 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.5810 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -1.2820 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -2.0390 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.0120 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 0.2580 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.9890 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.9940 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 2.7800 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 2.6270 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 2.4550 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 3.5350 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 2.8620 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 3.6770 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 1.9580 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 3.1240 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -2.1910 1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -2.1380 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -3.1560 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -2.1020 2.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -2.8970 3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.1380 2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -2.2130 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.86 $$$$ Molecule669 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 0.2040 -0.9950 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.5090 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.4070 -0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.0480 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.8060 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 0.3070 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0060 0.6020 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 1.2740 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 2.3180 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 0.8760 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.8080 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 1.7840 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.7410 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -0.6160 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -1.5930 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -1.3380 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.1570 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -0.0150 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7970 0.1950 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 1.0320 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 2.0520 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 2.7380 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 2.9930 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 2.7830 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 3.2820 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 3.8280 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -2.3010 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -2.5140 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -3.1020 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -2.3000 2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -2.1550 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -3.2560 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -1.5000 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -2.62 $$$$ Molecule670 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 0.7590 -1.0480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -0.6150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.4230 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -1.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 0.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 1.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 2.7380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.1700 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -0.1640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -1.7900 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.4010 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.2980 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.12 $$$$ Molecule671 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.3550 -1.2540 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -0.8080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -1.6040 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -1.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -1.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 0.7120 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 1.1060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.5940 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 1.4580 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 2.5300 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 0.9440 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.4080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.9140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -0.1010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.5260 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 0.5270 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 -0.7430 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.11 $$$$ Molecule672 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 1.2560 -1.1070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -1.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -1.6480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.2320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.6030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 2.6740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.0990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.7430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > -1.95 $$$$ Molecule673 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3190 -1.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -0.8390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -0.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -1.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 1.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.2820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 0.5810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 2.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.5600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -1.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 0.02 $$$$ Molecule674 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.4720 2.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 0.8820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -0.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -1.5050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.0100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 0.6290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 2.6600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 -1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -2.3090 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -2.3080 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.8540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.47 $$$$ Molecule675 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.6980 2.2630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 0.9070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.4600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.2600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 2.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 3.2820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -1.0670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -0.4800 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -0.4800 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -2.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.11 $$$$ Molecule676 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.2960 1.3970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 0.9760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 1.7940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -0.9090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 -1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -0.8290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 0.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -0.2800 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -0.2810 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.7170 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.06 $$$$ Molecule677 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.6520 1.3310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 2.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 1.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 2.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.5320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -0.4780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -2.2980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -1.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 0.4810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.3080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -1.5720 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -1.5720 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -1.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.14 $$$$ Molecule678 junmei 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 0.6770 0.0010 -0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 0.4720 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.6190 -1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 1.6730 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 2.5530 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 0.7870 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -0.3460 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.5140 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.5550 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -2.4480 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.2020 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -1.7730 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -1.2280 0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.0770 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -1.0440 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 0.6960 -0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3270 1.3460 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -0.2410 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 0.0190 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3430 0.7470 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.6340 0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8930 -0.1400 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 1.5220 0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4170 1.7150 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 2.7490 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 2.5640 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 1.3650 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.7600 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -1.2650 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -2.0210 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.0530 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -1.7560 -1.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -2.5580 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > -1.95 $$$$ Molecule679 junmei 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 0.7200 0.3310 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -0.2400 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -1.5550 0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -1.7660 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -2.7880 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -0.8780 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.4320 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 0.7800 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 1.9920 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.6680 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.3950 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 1.3780 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 1.0200 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -0.3890 0.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3930 -1.1580 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 0.4870 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 0.3030 0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6160 0.2680 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -1.0240 -0.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1620 -1.0680 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -1.0320 -0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8540 -0.4080 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -2.3360 -0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -2.7090 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -2.0890 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -2.0270 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.4730 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 1.5820 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 1.2990 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 2.6700 0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 3.3890 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.23 $$$$ Molecule680 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 0.0530 1.2440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 0.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 0.7280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -0.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -1.4540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -2.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.7010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 1.4580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.5130 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 -1.8950 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -1.8950 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -2.8050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 2.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.9940 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 3.1300 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 3.1300 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.39 $$$$ Molecule681 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 -1.0500 -0.5880 -0.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -1.3170 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -2.6880 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -3.4340 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -2.7750 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4120 -3.3310 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 -1.3970 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -0.6200 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 0.6200 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 1.3730 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 0.7660 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.5870 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 1.1690 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.9840 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 3.5780 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.7670 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 3.2140 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 5.0820 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 5.5790 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 5.3650 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 5.4150 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 3.8410 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 4.3600 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 3.2270 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 4.5710 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 -0.8660 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -4.6590 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -1.3090 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 -0.7200 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.2320 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -1.6280 0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1350 -0.7050 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -2.4280 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.2520 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.3740 0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4470 -2.9520 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -3.2970 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -3.7890 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.4700 0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5240 -0.7370 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 -2.2780 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -2.9220 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.7300 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -1.4320 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.0040 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -0.0140 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 0.4490 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 2 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 22 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > -3.68 $$$$ Molecule682 junmei 3D 29 31 0 0 1 0 0 0 0 0 1 V2000 0.0910 -0.6660 -0.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.6660 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 0.7140 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5390 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -0.7820 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -1.7760 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 0.2920 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4700 0.1260 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.5860 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 2.4100 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8050 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 2.7930 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.4280 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -2.6320 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 1.5710 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.2210 -0.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4180 -2.2740 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 -1.1540 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -1.7980 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.5230 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 0.2680 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 0.9050 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 0.2390 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.8540 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.4190 -0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 0.8360 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.5410 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -0.8430 -2.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 1.6950 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 M END > -2.68 $$$$ Molecule683 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.0260 1.4990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.8370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -0.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.3540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 -1.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.8540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 1.4210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.4090 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -1.0780 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -1.0730 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 1.6290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 1.3870 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 2.6980 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 1.3910 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.38 $$$$ Molecule684 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.3360 1.3190 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.0300 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -0.7330 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.8130 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.0150 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 1.3890 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.9700 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 2.0360 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 3.1150 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.7430 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.9220 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 -0.1440 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.6990 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.7920 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4240 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -0.0980 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -1.4170 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.38 $$$$ Molecule685 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.7690 1.2830 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.1200 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.1080 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -2.0410 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -1.1090 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -2.0430 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.1190 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 1.3150 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 2.2670 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 0.1560 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 0.1710 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -0.7250 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 1.0480 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 0.1360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 1.1630 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.3820 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -0.3680 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.4 $$$$ Molecule686 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.8880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.7020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 2.0860 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 0.7720 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.7530 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 1.0150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.7650 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.7600 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.0860 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.45 $$$$ Molecule687 junmei 2D 20 21 0 0 0 0 0 0 0 0 1 V2000 1.3870 -1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 -2.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 2.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.42 $$$$ Molecule688 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.5650 -1.3220 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 -0.1730 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.0680 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 1.9910 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 1.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 2.0380 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -0.1180 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.1230 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -1.3270 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -2.2670 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -0.2230 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.5560 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -1.1880 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -0.0350 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.0900 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.9370 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -0.8200 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.51 $$$$ Molecule689 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.5240 1.2760 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -1.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -2.0260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 0.1340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.1720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 2.2780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 0.0850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 0.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1.02 $$$$ Molecule690 junmei 3D 53 57 0 0 1 0 0 0 0 0 1 V2000 -0.2910 2.7400 0.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.8360 2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 2.4300 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.2390 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.9000 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 1.4360 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.0650 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.3550 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.9280 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 0.4680 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.5010 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.0300 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -0.6210 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -1.0290 2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 -1.8850 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -2.0180 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -2.9600 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -2.0300 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -0.9470 -1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 1.0280 -2.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 0.0230 -3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 0.5020 -4.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.4520 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -0.7410 -3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 1.9720 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2250 2.7020 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 1.4500 -1.0750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0890 1.2690 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.3870 -1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.8570 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 0.5010 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 0.2260 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.0770 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -1.3310 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -2.0530 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -3.0300 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -1.7510 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -0.4870 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.1460 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -0.3140 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 0.3160 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 -0.0250 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -1.3560 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -2.6740 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -3.7580 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -3.4130 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -4.4230 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -4.3340 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 2.5310 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 3.6260 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 4.1860 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 4.3400 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 3.0670 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 25 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 49 2 0 0 0 0 31 32 1 0 0 0 0 31 38 2 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 44 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > -3.14 $$$$ Molecule691 junmei 3D 49 53 0 0 1 0 0 0 0 0 1 V2000 -0.1940 -2.6200 -0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -1.6080 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -2.1130 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.9600 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 -0.7460 -1.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -1.2930 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 0.1500 -2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.3350 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.0070 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.6730 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -1.1670 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 0.3280 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 0.9650 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.6480 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 1.1510 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 1.8670 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 1.9000 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8430 2.8000 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3400 1.9340 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.7570 1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.9820 0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1990 -2.7870 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.4150 1.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0900 -1.2880 2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -2.2740 1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -1.6530 1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -0.3090 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.1300 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 1.1580 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.3350 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 2.2290 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 3.2240 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 2.0120 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.7600 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 0.5610 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 0.0970 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -0.8390 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 0.8420 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -0.0820 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 3.0680 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 3.5800 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 4.0550 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 4.3380 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 2.7980 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -2.2460 1.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -3.5670 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -4.0320 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -4.3540 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -3.0750 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 46 1 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 45 2 0 0 0 0 27 28 1 0 0 0 0 27 34 2 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.11 $$$$ Molecule692 junmei 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 -2.6030 -1.6790 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -1.5530 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -0.6130 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -2.3730 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -1.6360 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.5810 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -2.6130 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -0.5420 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.6630 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.6290 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 0.1240 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 -0.5650 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -0.6400 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.3950 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -0.7160 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -0.8750 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -0.8910 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -1.0170 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.1420 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -0.9950 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 -1.1040 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.8250 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -0.8010 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -0.6830 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -0.5390 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 0.8610 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 1.0060 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 1.9140 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 3.2340 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 3.3480 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 3.4530 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 4.2210 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 4.1210 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 5.2390 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 4.0160 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -1.5790 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -1.6630 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.6240 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -2.3900 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -1.89 $$$$ Molecule693 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.6980 0.1840 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 0.9860 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 1.8120 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.3700 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.0170 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 0.0730 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.2250 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.3590 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.6600 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -2.1100 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.1230 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -2.0290 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.7890 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.3670 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.5900 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.8670 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1 $$$$ Molecule694 junmei 3D 71 75 0 0 1 0 0 0 0 0 1 V2000 4.2450 3.1100 0.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 4.0280 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 4.9250 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 4.3150 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 3.3180 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 4.0370 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 2.7540 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 2.3600 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 1.3280 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4950 2.5870 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 2.5970 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 1.7110 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 3.3840 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 2.0070 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.4760 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 2.4310 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 1.0980 1.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 1.4270 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -0.0920 2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -0.7110 2.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -0.6190 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -1.1420 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -1.8910 -0.5480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6380 -1.1550 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -2.3050 0.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6130 -3.4050 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -2.0690 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -3.0140 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.6370 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -1.1290 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5990 -1.4490 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 -1.0030 -0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6830 0.3330 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 1.5030 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 2.7680 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 2.8580 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 3.8220 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6710 1.6980 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 1.7720 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0730 0.4410 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7100 -0.4290 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 3.9130 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 3.7770 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 1.3770 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 0.1620 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 0.0950 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -1.1440 1.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0270 -0.6840 2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.3830 3.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.4860 1.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -2.7850 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.2260 0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.9760 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 2.2870 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 -1.0870 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.3590 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 -2.2290 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -3.1490 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 -2.1310 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -2.3250 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -3.0380 -1.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -4.1340 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -4.5850 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -4.9080 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -3.7650 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -3.5770 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -4.0180 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -2.7830 -2.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -4.3500 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -1.1020 -0.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.8300 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 70 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 45 1 0 0 0 0 30 32 1 0 0 0 0 32 57 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 40 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 44 1 0 0 0 0 35 36 2 0 0 0 0 35 42 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 44 54 2 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 46 52 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 55 56 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 0 0 0 0 61 62 1 0 0 0 0 61 66 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 62 63 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 70 71 1 0 0 0 0 M END > -1.42 $$$$ Molecule695 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 0.9810 0.0000 -0.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.2070 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -1.2120 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -2.0990 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.2460 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -2.1360 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -1.2870 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 0.0000 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.0000 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 0.0000 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.2460 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.2870 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 2.1360 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 1.2070 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 2.0990 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 1.2120 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0000 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.8850 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.8850 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 0.0000 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 0.23 $$$$ Molecule696 junmei 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 3.7350 0.3900 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -1.0300 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -1.1110 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.5490 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -1.7480 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -2.7990 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -1.6770 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9850 -1.1020 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4790 -1.5670 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 -1.2550 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 0.4000 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 0.5560 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 0.8620 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 1.0500 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 2.1180 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 0.9290 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 1.0560 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 2.2670 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 0.3860 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -0.5870 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.0480 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 2.0230 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 0.3560 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.6180 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 1.0200 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 1.9950 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.4040 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 1.2470 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 2.3170 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9930 0.6890 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -0.6400 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -1.5140 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -2.5740 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 -0.9900 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -1.6850 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4990 -0.9690 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0950 0.2750 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0090 0.4640 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3410 0.2040 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1630 1.3580 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END > -3.46 $$$$ Molecule697 junmei 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 3.0910 0.2460 -0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 1.5910 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 2.2550 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 2.0370 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0680 1.5030 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 1.0970 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 2.4990 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9450 0.5950 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0710 1.0470 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 0.4820 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.7790 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -1.3940 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 -1.2700 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.6180 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -0.1410 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.6070 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -0.1180 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 0.6940 1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -1.4830 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -2.1960 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -1.8480 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.8060 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -0.9400 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 0.0070 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -1.3840 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -2.3400 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.5460 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 -1.1840 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -2.2620 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -0.4080 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 0.9410 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 1.6170 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 2.6970 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.8710 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.4190 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 1.4980 -0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7670 0.3480 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2050 0.3570 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 0.3850 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -0.8630 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 34 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M END > -3.46 $$$$ Molecule698 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.2850 -0.2850 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.4000 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -1.5360 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -2.3230 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.1230 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -1.9160 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -1.1100 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.2220 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 0.4050 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.2150 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.3190 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.3280 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 2.2870 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 1.0870 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.8460 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.2200 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.5520 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.3160 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 M END > -0.17 $$$$ Molecule699 junmei 3D 27 29 0 0 1 0 0 0 0 0 1 V2000 -1.0200 -0.7130 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.3410 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -2.1640 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -1.6960 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 -0.1920 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -0.2530 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.2310 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.0920 -0.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7100 1.4650 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.6320 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 1.4400 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 0.9280 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.4710 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.9780 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -2.0440 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -0.1000 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 -0.4930 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 1.2890 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.9630 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.8020 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 2.8720 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 -1.4280 -0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3250 -1.8780 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 -2.4470 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -2.0420 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 2.0870 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 2.9000 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.07 $$$$ Molecule700 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6550 -0.4880 -0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 0.6290 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 0.4590 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.7150 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 1.9390 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 2.7290 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 2.2130 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 1.8150 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 2.7210 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 0.6040 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -0.6750 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -1.4670 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -0.9750 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.5130 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 1.4890 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.6800 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -0.8790 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 -0.5500 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -0.3270 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -1.9410 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.7260 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.9460 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.6070 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -2.5620 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 0.81 $$$$ Molecule701 junmei 3D 60 62 0 0 0 0 0 0 0 0 1 V2000 0.1600 1.1600 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 2.3930 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 2.6200 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 3.2330 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 2.2510 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 2.0900 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 3.1900 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 1.1270 -0.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -0.0150 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.0770 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 -0.9520 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -0.0860 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 -0.2620 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.9420 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 1.1430 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 2.0840 -1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.1220 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4930 0.0670 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 0.9130 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 0.1170 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9860 -1.2400 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 -2.3360 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 -2.2530 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -1.3560 1.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -2.2720 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8620 -0.5020 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4170 -1.3840 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5180 -1.2780 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8770 -2.2140 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8680 -1.2060 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9260 -0.4440 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 1.1760 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 0.0330 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.0230 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 1.2100 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 2.3830 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 2.3350 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 3.5560 0.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 3.6390 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 4.3660 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2450 1.1790 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 2.0470 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -0.0060 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 -1.1520 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -1.1670 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -2.3300 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -2.9710 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -3.9000 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -2.3510 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 -3.2140 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 -2.3200 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 -2.4820 -1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -3.4040 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 -1.6560 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -2.5610 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3140 -0.0620 0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9740 0.7820 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0480 0.6400 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7560 1.8350 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7080 0.5240 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 28 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 45 1 0 0 0 0 35 41 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 2 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 43 56 1 0 0 0 0 44 45 2 0 0 0 0 44 51 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 51 52 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 0 0 0 0 M END > -3.64 $$$$ Molecule702 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -1.4310 0.5640 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.6350 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 0.5550 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 1.5530 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.5860 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -0.3150 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.3820 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -1.0230 0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -1.7150 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -0.3350 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -0.4440 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 1.6210 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 2.7690 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 1.4090 1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 2.2260 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.1390 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -0.6230 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.2990 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.3570 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -0.5080 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.7050 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -2.4310 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -1.5940 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -2.0740 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 0.6480 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 0.2500 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 1.5910 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 0.8310 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.15 $$$$ Molecule703 junmei 3D 39 41 0 0 0 0 0 0 0 0 1 V2000 2.2620 -0.6850 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.6720 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.3900 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 0.9920 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.6740 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 1.6810 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 0.2860 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -0.2010 -0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 0.2700 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -1.3400 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 -2.1590 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -1.0190 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -1.7820 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -2.6640 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -2.0520 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -0.9080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 0.1440 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -0.0380 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -1.3410 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -2.4100 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -3.4240 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -2.1670 0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -1.5460 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.3740 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 0.8460 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 1.7120 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 1.0210 -0.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.3930 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 3.0060 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 2.3840 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 3.0580 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 2.4910 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 4.0710 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 3.1030 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4480 -0.4860 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 0.4720 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -1.7040 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -1.6760 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -2.6930 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 39 2 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 M END > -2.98 $$$$ Molecule704 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 0.9660 0.0000 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -1.2030 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.2340 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -2.1030 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -1.1760 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -1.2560 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -2.0340 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 0.0000 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 1.1760 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 2.0340 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.2560 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.2030 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 2.1030 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 1.2340 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.0000 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 0.8840 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.8830 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.0000 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 1 $$$$ Molecule705 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.5100 -0.0510 0.0350 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6600 -0.1190 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -1.0310 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.7280 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.1100 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -1.1680 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 1.0760 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 0.9700 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.0650 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -0.0180 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -0.9780 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.7920 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.2200 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.2050 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.2090 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -2.1490 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 1.1990 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 1.2810 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 2.0670 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 1.2110 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 13 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M CHG 1 1 1 M END > 0.72 $$$$ Molecule706 junmei 2D 17 18 0 0 0 0 0 0 0 0 1 V2000 2.5950 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 2.5230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.7670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.6420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -1.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.6220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -1.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 1.3300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 1.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 2.5610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.45 $$$$ Molecule707 junmei 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -2.0600 0.9220 0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.6760 -0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3680 1.1290 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.4330 -1.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4450 2.0540 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.5740 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -0.4920 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.8210 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.9220 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.6760 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3680 1.1290 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 1.4330 1.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4450 2.0550 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.5750 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -0.4920 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.8220 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 3.0470 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 3.0470 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.8260 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.9580 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.3880 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 -1.4420 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -2.5080 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -0.9600 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -1.2430 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -1.6530 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -1.7690 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 0.2560 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 0.7140 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.4190 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -0.8270 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.9590 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.3880 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.4430 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -2.5090 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -0.9610 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -1.2430 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -1.6520 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -1.7690 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.2570 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.7140 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6180 0.4200 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > -1.89 $$$$ Molecule708 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.3610 0.7210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 2.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 0.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.3420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.4220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.6260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 -1.1590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -2.4690 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -1.1330 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.1300 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.3340 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.6430 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 1.3380 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.36 $$$$ Molecule709 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.1020 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.4460 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 2.0090 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 0.0380 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6750 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7550 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.0380 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 1.4460 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -0.6970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -0.1150 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -1.6650 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 -0.8520 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -0.6970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 -0.1140 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -0.8540 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -1.6640 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.38 $$$$ Molecule710 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.6410 1.2790 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.2810 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 2.2220 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 0.0690 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -1.1440 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -2.0900 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -1.1110 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -2.0300 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 0.1310 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 0.1670 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.0730 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.8270 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.9440 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 0.1160 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 0.9190 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.96 $$$$ Molecule711 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5830 -1.2570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.4510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 -2.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -0.3540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.9480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 1.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.1130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 2.1030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -1.6970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 0.4810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 1.3200 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -0.2070 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -0.2090 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.46 $$$$ Molecule712 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 1.5730 -1.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 2.1210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -0.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -0.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.0330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -1.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > -0.84 $$$$ Molecule713 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.0690 -1.2810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -1.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -2.2510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 1.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 2.0590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 2.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -0.1430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.1210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.46 $$$$ Molecule714 junmei 3D 26 27 0 0 1 0 0 0 0 0 1 V2000 -1.1530 0.6550 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.1310 -0.5540 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5830 0.2940 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.5010 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -2.1820 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.9390 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.2060 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -1.5400 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.6860 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 0.3140 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 0.7550 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 0.6480 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -0.1360 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.2810 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.6050 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 0.2830 -0.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.1110 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.0960 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -0.5400 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -0.8560 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -0.5550 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -0.8820 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 2.1070 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 2.6530 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 2.3380 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 2.4290 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.79 $$$$ Molecule715 junmei 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 -2.3600 -0.6730 0.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 0.1390 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5560 -0.4090 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.4630 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 2.0400 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.0460 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 1.2030 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.6870 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 2.1490 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 0.3340 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.8750 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 0.0970 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -0.9620 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -1.5650 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.5160 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 0.4280 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.1170 1.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.1400 -0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.9040 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.0410 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.0750 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -0.9770 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -1.8390 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 0.2400 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 0.3100 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 1.3760 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 2.3240 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 1.2970 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 2.6030 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 2.9660 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 3.3530 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.4870 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.4130 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -2.3110 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -3.1660 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -2.7500 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -1.9700 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -1.8190 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -2.5770 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -2.5090 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 28 2 0 0 0 0 21 33 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -1.55 $$$$ Molecule716 junmei 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 1.5140 1.7210 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.7940 0.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0260 0.3570 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -0.3750 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -0.4220 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -1.3240 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.0150 -0.3610 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4640 0.4910 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -0.5630 0.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1710 -0.5980 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.8290 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 0.5840 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 1.4510 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 -1.8100 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -1.7150 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -1.9210 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -3.0650 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -2.9880 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -3.1870 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -3.9380 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.8470 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 1.0240 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 0.7280 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 2.1030 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 2.7360 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 2.7020 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.5850 -0.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5240 2.6430 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 1.4720 -2.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 2.0470 -2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.3250 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.1080 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -0.0550 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.9290 1.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 2.0970 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 2.8640 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 2.3210 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 3.2590 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -1.2550 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -1.3790 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 -2.3000 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 -3.2220 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -2.1410 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -2.9410 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.9430 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -0.8580 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 27 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 37 1 0 0 0 0 31 32 2 0 0 0 0 32 45 1 0 0 0 0 32 33 1 0 0 0 0 33 39 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 M END > -2.63 $$$$ Molecule717 junmei 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 1.0480 1.1530 0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 0.2610 1.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4150 0.8900 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.7660 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -1.7560 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.8230 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.3310 0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0720 -0.9550 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -0.4890 -1.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0250 -1.5320 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 0.3710 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.0700 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -0.2900 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -0.1310 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 0.7850 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -1.0250 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -0.7690 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.9450 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 1.1440 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 1.2530 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 1.4820 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 2.0040 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 2.6830 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 2.6100 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.3630 2.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0700 -1.0210 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 0.6070 2.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.1670 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.2170 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.7050 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -1.6170 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -2.9430 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -3.4570 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -4.5260 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -2.6130 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -3.0500 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -1.1480 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -1.8460 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1120 0.2300 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 0.5840 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 1.1450 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 0.6800 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.4190 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 2.4880 -0.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 2.9670 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 2.4670 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 2.8280 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 4.0340 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 42 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > -2.76 $$$$ Molecule718 junmei 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 1.0480 -0.7440 1.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.6570 -0.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3330 -2.6220 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.1790 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.7810 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -2.0210 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -0.0880 -0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4810 0.1690 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.1090 -0.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2960 1.3650 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.6840 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 1.2950 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 0.8770 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 2.3120 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 2.2110 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 3.5140 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 4.2860 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 3.6390 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.6330 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -1.5730 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 0.0590 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.8830 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.8900 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -0.1790 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -2.0120 -0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4030 -2.6100 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -2.9310 0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -3.2190 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -0.8990 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -0.3080 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.5890 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.8950 -1.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 0.3650 -2.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 0.6330 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -0.5450 -2.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.9850 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3000 1.1900 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 1.8600 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 0.9330 1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 1.3960 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.0900 2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.0860 3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.5160 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -1.1090 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 43 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 M END > -3.07 $$$$ Molecule719 junmei 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 3.5010 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.1350 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -2.0270 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 -1.1670 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -2.0820 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.1670 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 2.0820 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 1.1350 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 2.0270 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.1670 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 2.0820 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 1.1350 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 2.0270 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -1.1350 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.0270 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.1670 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -2.0820 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.54 $$$$ Molecule720 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.8540 -0.0750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.1370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -0.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -2.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -0.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 0.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 1.02 $$$$ Molecule721 junmei 2D 11 11 0 0 0 0 0 0 0 0 1 V2000 -1.5860 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 1.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.2090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 0.76 $$$$ Molecule722 junmei 3D 32 33 0 0 1 0 0 0 0 0 1 V2000 0.8830 -0.5860 -0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.9550 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -2.6300 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -2.3770 -0.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -1.2000 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.1240 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 1.2000 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 1.3180 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 0.1850 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.0740 0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -2.2570 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.1570 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -2.3270 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -3.1820 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 0.3030 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 2.6760 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 2.6820 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 3.3590 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 3.0440 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 2.2230 -0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 0.2070 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 1.0740 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.4110 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.6710 -0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7590 1.2430 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.5120 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.0110 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.5150 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.0330 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -1.2110 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -0.0570 1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 0.3890 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > -0.17 $$$$ Molecule723 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 2.1860 -0.1090 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 1.2450 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 1.6440 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 2.0130 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 1.1000 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.1730 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.2980 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -1.0080 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.3180 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 1.3710 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 2.7590 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 3.4880 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 2.9200 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 2.9310 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 0.5570 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -2.1380 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -2.8920 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -2.5900 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -1.8220 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -2.4750 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 -1.2480 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.8800 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -1.8510 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -1.8620 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.97 $$$$ Molecule724 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.8490 0.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 1.4910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 2.1930 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.8750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 0.6740 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -0.3830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -1.7450 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -1.8390 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -2.7680 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 0.5120 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 1.6650 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 1.5860 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.6670 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 2.6130 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -0.9760 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -2.7650 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.6460 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 0.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -1.2720 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -1.2760 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.52 $$$$ Molecule725 junmei 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 0.8200 0.2590 0.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 1.6110 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 2.2850 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.0200 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.8600 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.2150 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.4900 0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 -1.7230 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -2.6270 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 -0.6840 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -0.8640 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 0.6530 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 1.5070 -0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.5610 0.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0410 -1.2560 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 0.2740 1.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.2420 0.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2330 -0.4440 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.3190 -0.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4100 0.4640 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -1.3180 -0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1350 -1.5540 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -2.5070 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -2.2850 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.9440 -1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -0.2790 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 1.6370 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 1.9940 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 2.3310 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 1.5940 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 1.3400 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.23 $$$$ Molecule726 junmei 3D 34 35 0 0 1 0 0 0 0 0 1 V2000 0.0590 1.0820 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 1.5470 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.8300 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 1.5710 -2.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.1650 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.1360 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 0.8430 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.4500 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 0.7410 1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -0.1890 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.4010 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.2520 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -2.1390 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.9310 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 -1.2050 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -2.1040 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -2.8700 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 0.7950 0.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3020 0.0830 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 2.0870 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.4250 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 2.8770 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.9030 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 0.0970 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 0.8090 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.8710 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 0.1420 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 0.6910 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -1.2360 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 -1.7470 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -1.9480 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -3.0060 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.2820 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.8350 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.74 $$$$ Molecule727 junmei 3D 35 37 0 0 1 0 0 0 0 0 1 V2000 -3.7650 -1.9480 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -2.5740 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 -3.3930 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -2.2930 1.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 -1.2750 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -1.0190 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.5470 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -0.9220 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -0.3940 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.5940 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0460 0.8300 -1.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 0.0040 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.9680 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6090 2.8040 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 2.0770 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.9570 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.1690 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 2.3870 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.6520 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 3.4470 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 0.1460 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.7170 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.4880 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.2740 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 0.7150 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -0.7420 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.3500 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -2.1590 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.9070 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -1.3940 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -1.2010 0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 -0.4250 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -0.5440 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 0.6310 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -0.7740 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -2.6 $$$$ Molecule728 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1900 -0.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.6140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -0.9380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.9360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 0.4100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 1.1 $$$$ Molecule729 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.9590 -1.0780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -0.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -1.4270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -2.5070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.7290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.3020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 1.3870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 2.4660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.16 $$$$ Molecule730 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -0.4090 0.9060 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 0.6980 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.5570 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -0.5350 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -1.6990 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -1.4690 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.1530 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.0710 -0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.9160 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 -2.2450 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -3.0420 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -2.5260 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -3.5480 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -0.5950 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.1050 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 0.4800 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -0.9320 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -2.8590 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.6890 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -1.7640 0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.4150 -0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 0.2230 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 2.3410 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 2.9180 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.4820 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 2.8940 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 2.3450 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 3.9470 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 2.8020 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 18 2 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.37 $$$$ Molecule731 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.6540 0.2730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 1.0720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 2.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.5420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 1.1970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -1.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 0.8940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 0.1650 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 1.5200 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 1.5210 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 0.96 $$$$ Molecule732 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.6920 0.1540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 0.9470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 1.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.3960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -2.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.1780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.1180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -0.7100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.0130 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.0130 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.8 $$$$ Molecule733 junmei 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 -0.8620 0.1890 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.2830 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.7100 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 1.9120 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.5730 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.5520 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.2890 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 4.6710 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 4.2690 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 5.3110 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 3.2740 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 3.5530 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -1.5810 -0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -2.2540 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -2.0620 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -3.2700 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 -1.2710 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1200 -1.7600 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7870 -0.9260 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4290 -2.2270 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 -2.4860 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.5970 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.7140 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.1290 -0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.7700 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -0.8500 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -0.4300 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.9070 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.6900 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -1.1090 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 0.3710 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8020 -1.4140 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -0.9950 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -2.4750 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -1.2580 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -1.7790 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 -0.2010 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -1.6840 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -4.88 $$$$ Molecule734 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 -0.0590 0.0710 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.4270 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 1.7360 -0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 2.7090 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 0.7540 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.5360 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -1.4400 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -2.1910 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.9180 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -0.4700 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -0.7230 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -0.5020 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 0.9370 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.2350 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 1.6730 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.9490 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -2.1320 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 2.3440 -0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -0.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.3710 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 0.2550 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.3340 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0350 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -0.3920 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 0.2750 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -1.3400 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.6620 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 -1.6720 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -0.5830 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 0.3320 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.1960 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 1.3460 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.1260 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.6650 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 1.0490 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.59 $$$$ Molecule735 junmei 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.5020 -0.3220 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 1.0830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 2.6680 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 0.8730 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -0.4690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.9950 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -1.9710 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 0.0800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 1.2510 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 0.0080 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.1440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.3680 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 1.8080 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 -0.9600 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.2710 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -1.3090 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -1.8110 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 13 14 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.56 $$$$ Molecule736 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 2.2550 0.3020 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -1.0820 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -1.8510 0.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.8490 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -1.3840 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.1130 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 0.9120 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 2.1380 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 0.6620 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 1.7520 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.3630 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.2560 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 0.6840 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 0.6570 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.8240 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.3700 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 0.4480 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 1.3280 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -0.7010 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.9270 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -0.3340 -2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.6150 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -2.1860 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.6230 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 1.1740 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.5860 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 1.9940 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.6370 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 2 0 0 0 0 6 16 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.23 $$$$ Molecule737 junmei 3D 33 34 0 0 1 0 0 0 0 0 1 V2000 -2.5650 -0.6060 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 0.3230 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 1.4760 1.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 2.1520 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 1.7910 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.8020 -0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4560 -0.3950 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.1870 -1.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.4990 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 1.6810 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 2.4630 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 0.8650 -2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 0.2830 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.9620 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 1.8960 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 0.5240 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 1.1730 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 0.6400 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.9270 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -1.1380 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -1.6030 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -1.1140 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -2.1050 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -0.3610 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -0.9850 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.8500 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.9880 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 2.8620 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 0.1570 1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -1.8350 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -2.6930 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -2.0700 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -1.6920 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 29 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -2.74 $$$$ Molecule738 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 -0.1940 -0.2640 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -1.5130 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -1.7070 -0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.7010 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.5900 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 1.6420 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 2.6410 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.4010 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 2.2080 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 0.1110 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8990 -0.0720 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.9400 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -1.9310 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.7830 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.8820 0.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -2.6980 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -3.1690 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -2.4090 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -3.4260 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -0.0840 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 0.8900 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 1.1280 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 1.8640 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 0.3980 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3440 0.5830 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -0.5780 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 -1.1370 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.8110 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.5170 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.5780 -1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.7530 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 2.5400 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.9640 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 16 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -2.92 $$$$ Molecule739 junmei 3D 34 38 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.9610 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9710 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5290 -1.2480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4120 1.0650 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 3.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.6300 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -2.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -3.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -1.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -2.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 0.4710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.9950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 3.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 1.0650 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 -0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.2480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 26 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 21 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 19 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > -7.42 $$$$ Molecule740 junmei 2D 22 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 1.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 2.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -2.4180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 1.2620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 21 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -4.97 $$$$ Molecule741 junmei 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 1.5000 2.1500 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 3.0300 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 1.0000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.0490 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.6950 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 1.9660 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.7250 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 0.1190 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.6720 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.9210 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.1880 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5870 1.2020 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -0.1190 -1.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -0.9890 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 -0.0790 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -0.7960 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -1.8080 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.7790 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.4460 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -0.6620 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 0.6070 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -1.0530 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -1.2460 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -2.0000 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -1.5720 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -2.5700 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.6110 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -0.8690 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 0.6850 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 1.4320 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 29 2 0 0 0 0 3 4 1 0 0 0 0 4 23 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.57 $$$$ Molecule742 junmei 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 1.7080 1.9780 0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 2.6820 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 0.7030 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.1050 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 1.0830 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 2.1950 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 3.1120 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.9240 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 1.8940 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.2380 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.4040 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5690 1.1110 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 0.3110 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -0.3140 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -0.0200 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.9610 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -1.9880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.0400 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -1.9380 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.2290 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.7230 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.9290 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.9500 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -1.3100 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3710 -1.8540 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 0.0160 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 0.5010 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 26 2 0 0 0 0 3 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > -1.23 $$$$ Molecule743 junmei 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.6780 2.1100 0.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 2.9830 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 0.9130 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -0.0040 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.7120 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 1.9860 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 2.7860 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 0.1850 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.0010 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.5490 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.4800 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 0.0550 0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.6740 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -2.0050 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -1.3360 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -2.0650 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -1.7310 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -2.7560 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -0.8020 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -1.1130 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.5300 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.2520 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 21 2 0 0 0 0 3 4 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.07 $$$$ Molecule744 junmei 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -0.6070 -1.8890 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -2.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -1.0720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.2510 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.1630 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -1.5790 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.6100 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 2.1040 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 0.9240 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 1.3150 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 2.3340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 1.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 -1.3280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -2.3440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.42 $$$$ Molecule745 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.6260 -1.1510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -2.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 2.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -0.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 1.3150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -1.1640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -2.5110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.52 $$$$ Molecule746 junmei 2D 18 19 0 0 0 0 0 0 0 0 1 V2000 1.3940 -1.1670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -2.1660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -0.6930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 0.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 2.2700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 0.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 0.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -1.0700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 -1.7470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -1.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -2.6460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 2.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 1.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.8670 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 M END > -2.14 $$$$ Molecule747 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 2.0050 -0.9150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -1.6910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -1.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -2.4730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.2100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 0.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.9970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.12 $$$$ Molecule748 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 1.5290 -1.2170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.1930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 1.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.9670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -0.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.2160 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 1.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.7790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 1.2990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -1.1790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.7380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M END > -3.93 $$$$ Molecule749 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.3800 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 1.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -1.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -1.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -2.4880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -2.3120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 M END > -2.61 $$$$ Molecule750 junmei 3D 64 70 0 0 1 0 0 0 0 0 1 V2000 1.7990 3.6820 2.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 4.2630 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 2.3770 2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 1.7900 2.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0930 1.4900 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 2.9670 1.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2970 3.2490 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 2.3650 0.2650 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7230 2.8770 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.1660 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 2.7230 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 1.1290 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.6750 1.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4490 -0.3300 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 0.9620 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.1180 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 0.4970 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 1.1850 -1.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 1.4650 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 2.0230 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 1.0330 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3530 1.2590 -2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 0.2980 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 -0.0520 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 0.0160 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -0.5590 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -1.2530 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -2.2920 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -2.0730 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -3.6250 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -4.4180 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -3.9280 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -4.9530 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -2.8990 2.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -3.1330 3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.5650 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -0.7840 3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 0.5630 -0.5440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3420 1.5380 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 2.3340 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 0.2820 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.3600 -2.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 0.1110 -4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.1880 -4.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.2500 -4.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.4490 -5.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.3550 -4.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -0.6390 -4.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -0.0920 -2.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.1950 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.7330 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.8900 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -1.8850 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -3.0630 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -3.9380 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -3.0950 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -3.9960 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -1.9510 1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -1.9740 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 -0.7750 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 0.0870 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 4.0940 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 5.2090 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.7690 2.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 62 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 64 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 62 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 51 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 49 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 60 2 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 2 0 0 0 0 M END > -3.93 $$$$ Molecule751 junmei 3D 18 19 0 0 1 0 0 0 0 0 1 V2000 -2.1820 0.0010 -0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 0.0010 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.1360 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 0.7790 0.7190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3580 1.1490 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.7790 0.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3580 -1.1490 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 -1.4110 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -2.4890 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.6760 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.1930 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.6760 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 1.1920 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 1.4110 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 2.4880 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -1.1350 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -2.2820 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 2.2820 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M END > -2.93 $$$$ Molecule752 junmei 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 -2.0080 1.1970 -1.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 1.5080 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -0.0150 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -0.4940 -0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1190 0.0090 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -0.3120 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.3870 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.5390 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.8510 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 1.9980 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 2.0080 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 3.0760 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -2.0400 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.3690 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.3950 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -2.7480 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -2.4040 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -3.8200 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -2.5890 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.0650 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 -0.1430 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.6950 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.3580 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 0.1950 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.0650 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 1.4520 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.2640 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 1.8020 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.7630 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.9360 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -0.6740 -2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 2 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.34 $$$$ Molecule753 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -1.3530 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -1.3530 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.8670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.3530 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.3530 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 1.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 0.3 $$$$ Molecule754 junmei 3D 43 44 0 0 1 0 0 0 0 0 1 V2000 5.6250 0.4120 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6290 0.5130 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 0.9000 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 0.7520 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 0.6510 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 1.6580 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -0.4800 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -1.3500 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.3880 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 0.4880 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -1.2850 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 -0.2330 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -0.6740 2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -0.7200 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.7270 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -1.7120 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.3070 0.2300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9590 1.3060 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.0710 1.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -0.8310 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.2700 -0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8140 0.4650 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.1010 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -1.3690 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -1.8590 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -1.0840 -0.6720 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9770 -0.8210 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.0530 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -0.0730 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -0.3080 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 1.3550 -0.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3450 1.6280 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.3660 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 2.2330 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 2.3600 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 3.3710 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 2.3160 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 2.1260 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -2.4750 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -3.2040 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -2.7660 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 -2.4650 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6260 1.4330 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 43 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -1.13 $$$$ Molecule755 junmei 3D 58 60 0 0 0 0 0 0 0 0 1 V2000 -2.6890 -0.9150 1.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -0.4190 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.2900 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -1.4670 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -2.5510 0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -2.1720 1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -2.8940 2.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -3.6390 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -4.5180 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -3.9060 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -3.1590 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -3.8570 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -4.9770 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -3.2590 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -3.7110 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -3.4910 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.7380 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -1.2800 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -1.5020 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.1620 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.5900 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -1.4150 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 0.3620 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 0.7720 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 0.6130 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 0.9570 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 0.4710 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7650 0.7640 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 2.4660 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 2.6640 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 2.8020 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 3.2700 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 3.0470 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 3.0330 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 4.3340 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 -1.4360 -1.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.0900 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -0.2360 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -0.7630 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 0.1230 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4540 -0.1260 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 0.8020 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8220 1.0760 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 1.1200 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 1.6390 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 0.7620 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.0100 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.9130 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.8140 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -0.1100 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 1.9320 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 1.8570 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 3.1460 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 4.0040 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 3.2400 0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 4.1680 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 2.1260 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 2.2090 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 37 1 0 0 0 0 3 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 36 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 37 38 2 0 0 0 0 37 46 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 48 49 2 0 0 0 0 48 57 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 57 58 1 0 0 0 0 M END > -6.52 $$$$ Molecule756 junmei 3D 55 57 0 0 0 0 0 0 0 0 1 V2000 -2.0940 -0.5900 -1.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -0.1810 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -0.2680 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.0980 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -1.7850 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -1.4190 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.7940 -2.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -2.3530 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -2.9100 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -3.0290 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.2830 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -1.4760 1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.6140 1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.2720 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -0.6120 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3140 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 0.6310 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 1.4600 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.0510 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0970 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 0.6270 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -0.8460 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -0.7980 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -1.2410 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -1.6100 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 0.1190 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3880 -0.4850 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 0.5360 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7800 1.2560 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6600 1.8040 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9770 0.8490 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 1.9460 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -1.1200 1.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 1.2370 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 2.1060 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 1.7170 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.4950 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 4.1500 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 4.0340 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 5.1020 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 3.1820 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 3.5970 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 1.7920 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.1710 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -0.7690 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -0.5240 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 0.0170 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2300 -0.9740 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7850 -0.7790 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 -1.6750 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8540 -2.0210 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1120 -1.9280 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5760 -2.4690 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -1.4790 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -1.6930 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 34 1 0 0 0 0 3 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 33 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 34 35 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 45 46 2 0 0 0 0 45 54 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 M END > -6.3 $$$$ Molecule757 junmei 3D 52 54 0 0 0 0 0 0 0 0 1 V2000 -2.1020 -1.2970 -1.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.9640 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.5180 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.4680 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -2.6030 -0.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.4450 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -3.2460 -2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -3.3930 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -3.6200 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -4.3250 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -2.5930 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -2.9350 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -4.0260 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -1.9510 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 -1.9750 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -2.2560 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -0.5230 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.5030 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -0.2060 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 0.4490 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6920 0.4190 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 0.1520 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 1.8750 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 1.9100 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.1740 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 2.8550 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 3.8620 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0370 2.5770 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 2.8410 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -1.2150 1.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -0.3050 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -1.0170 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 -1.7410 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -0.8010 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0070 -1.3420 2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 0.1110 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3610 0.2760 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 0.8020 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3320 1.4950 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 0.5870 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 1.1150 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.7980 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 0.9930 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.2470 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 2.1700 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 2.3160 -2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 3.1510 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 4.0540 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 2.9500 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 3.6960 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 1.7730 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 1.6210 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 31 1 0 0 0 0 3 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 30 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 31 32 2 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 M END > -5.89 $$$$ Molecule758 junmei 3D 49 51 0 0 0 0 0 0 0 0 1 V2000 -1.7540 -0.1710 2.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 0.1110 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.0050 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.5230 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.9410 1.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -0.6740 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.8610 3.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -1.1920 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -1.7930 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.7370 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.0570 1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 0.1760 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 1.2470 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -0.9770 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -1.9170 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -0.8030 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -1.1020 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -1.2520 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -1.9730 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 0.1380 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 0.3080 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 1.0130 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -0.0550 -2.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7990 0.8360 -3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -0.9150 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 -0.2170 -3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -0.5380 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.4760 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 2.0140 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 1.3860 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 3.3800 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 3.7780 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.2290 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 5.2780 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 3.7140 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 4.3700 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 2.3480 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 1.9950 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -0.8920 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.8250 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 -0.1500 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.6280 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -1.5670 -2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 -2.5090 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -3.1260 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7830 -2.5860 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3420 -3.2650 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 -1.7840 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -1.8730 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 28 1 0 0 0 0 3 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 27 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 48 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 M END > -4.68 $$$$ Molecule759 junmei 3D 46 48 0 0 0 0 0 0 0 0 1 V2000 -1.2060 -1.0500 -1.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.8090 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.4490 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -1.1140 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.9990 -0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.9000 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -2.4980 -2.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -2.5160 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -2.8150 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -3.3820 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -1.4830 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -1.6320 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -2.7010 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -0.4610 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.1850 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8090 -0.7660 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 0.7500 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.4720 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.0730 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3690 1.9100 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 1.6080 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 2.2040 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 2.7600 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -0.8520 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.0670 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.7270 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 1.1880 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 3.1150 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 3.6150 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 3.8540 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 4.9210 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 3.2010 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 3.7650 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 1.8130 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.3230 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -0.8350 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -1.8100 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -2.3230 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -2.1460 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -2.8870 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -1.5270 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6260 -1.7860 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 -0.5760 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1640 -0.1070 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -0.2390 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 0.4830 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 25 1 0 0 0 0 3 36 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 36 37 2 0 0 0 0 36 45 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 M END > -5.07 $$$$ Molecule760 junmei 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 -0.6800 -0.9060 -1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -0.7000 -2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -0.3910 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.9460 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -1.7110 -0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -1.6260 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -2.1300 -2.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -2.0970 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.4410 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -2.9050 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -0.9630 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3890 -0.9940 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -2.0340 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 0.2770 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.6200 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 0.0600 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.3860 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 1.0530 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 2.2710 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.6410 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -0.6970 1.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.9620 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -0.4790 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 0.2860 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.9850 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 -0.6010 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -1.9930 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 -2.3820 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -2.5010 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -3.2860 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -1.9960 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -2.4260 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 1.1370 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 1.7830 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 1.2060 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 3.1840 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 3.6700 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 3.9520 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 5.0290 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 3.3160 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 3.9060 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 1.9150 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.4600 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 22 1 0 0 0 0 3 33 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 M END > -4.91 $$$$ Molecule761 junmei 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 -0.2060 -0.6960 -1.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.5070 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -0.2900 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.7570 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.3920 -0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.2970 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -1.6950 -2.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -1.6930 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -2.0650 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -2.4580 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -0.5040 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.4680 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -1.4850 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.8490 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5550 1.2020 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1170 1.5900 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 0.7090 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -0.5520 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.2260 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 2.1120 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.7510 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 3.5010 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 4.1730 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 4.0190 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 5.0870 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 3.1450 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 3.5410 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 1.7560 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 1.0980 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -1.0220 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -0.6260 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 0.1870 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -1.2810 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -0.9630 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 -2.3530 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -2.8570 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -2.7740 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 -3.6060 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -2.1190 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -2.4860 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > -4.47 $$$$ Molecule762 junmei 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 0.0850 -1.8030 -1.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 -1.5540 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -0.8050 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -1.7460 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -3.0440 0.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 -3.8630 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -3.0570 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -4.0830 -1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.4010 2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 0.0170 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 1.0670 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 1.2870 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.8400 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 2.6450 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 1.5650 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 2.1590 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 0.5140 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.2990 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -0.2610 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -1.0650 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.0860 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.1400 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -0.9460 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 0.6840 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.5140 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 1.7230 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 2.3550 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 1.9280 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 2.7160 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.1060 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.2630 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > -4.1 $$$$ Molecule763 junmei 3D 28 30 0 0 1 0 0 0 0 0 1 V2000 -2.5080 -0.2950 1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 -0.2440 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.0020 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.9580 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.7780 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 1.3590 -0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8610 2.1950 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.7740 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 2.2440 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.5120 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.6120 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -0.6920 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.7260 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.7410 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -1.5120 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -2.3530 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -0.2540 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -0.0970 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.8820 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.0450 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.0080 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7910 -1.8650 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -1.3560 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -2.2830 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -1.5120 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.1870 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.0170 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 0.4060 -2.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 0.36 $$$$ Molecule764 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.3880 -1.3200 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -1.7690 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -0.1360 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -0.1580 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -0.1620 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.1450 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 1.7260 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 1.7490 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 0.5930 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -0.7690 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.5040 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.5850 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.8210 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -1.3750 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 0.5870 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.1160 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 1.3020 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 2.3820 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -1.04 $$$$ Molecule765 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 0.5950 -1.1940 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 -2.1330 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.9060 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -1.1400 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.4770 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 0.6040 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.0710 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 0.7690 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 1.1330 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 1.9210 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 1.4970 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.0950 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.0510 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1.07 $$$$ Molecule766 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.3800 0.0000 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 0.0000 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 1.1380 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 2.0670 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.2250 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 0.7680 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.1340 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.1750 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -0.7680 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.1750 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.1340 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -1.1380 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -1.2250 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.0670 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1.15 $$$$ Molecule767 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.0060 -1.3600 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -2.2790 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -0.8600 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -1.2130 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.2580 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 0.6770 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.0340 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.0040 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.3020 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 1.1120 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 2.3800 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 0.6870 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.0230 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 1.0440 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.8500 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.2400 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -1.2040 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 1.07 $$$$ Molecule768 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.4370 0.0000 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.0000 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.1980 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -2.0880 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.2210 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.1980 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -2.0870 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -1.2210 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.0000 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.0000 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.1980 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 1.2210 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.0880 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 1.1980 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 1.2210 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 2.0870 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 1.07 $$$$ Molecule769 junmei 3D 39 41 0 0 0 0 0 0 0 0 1 V2000 -3.3460 -0.4500 -0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 0.2990 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -0.9300 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -1.1610 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.1850 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -2.1990 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 -2.1110 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -3.0840 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -2.2760 0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -1.2850 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -0.9900 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.9330 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.4820 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -0.1710 -0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -1.0870 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -2.1300 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -0.8190 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.0050 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -0.8740 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -0.8310 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -0.7940 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 -0.6850 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 -0.8550 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -0.7920 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -1.0040 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -1.0580 -2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.0850 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -1.2070 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.1820 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.8340 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 1.2870 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 3.2330 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 3.7160 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 4.0040 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 5.0790 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 3.3720 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 3.9630 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 1.9730 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.5410 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 38 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 M END > -2.6 $$$$ Molecule770 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.3490 0.0000 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.0000 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -1.1950 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.0880 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -1.2200 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -1.1710 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -2.0420 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.2150 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.0000 -0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.1710 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.2150 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 2.0420 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 1.1950 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 1.2200 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.0880 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1.06 $$$$ Molecule771 junmei 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.8120 -0.8160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.5990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -1.4800 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -1.4800 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.2800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 2.2890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.4720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.8970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 0.9110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > -0.4 $$$$ Molecule772 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.7710 1.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.0220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 1.8770 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 1.8760 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.1650 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -2.0220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.3060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -1.8770 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -1.8750 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.0120 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 0.0120 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > -0.83 $$$$ Molecule773 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -1.7350 1.3390 1.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.7160 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 2.0830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 3.0110 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 2.3260 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.3380 -1.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 1.7140 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.2380 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -0.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 0.2400 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.2760 2.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.8930 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -2.3800 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -2.3810 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -2.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -1.7190 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -1.7210 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -3.2220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.1140 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 2.0420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.5310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 0.6760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -0.8740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -1.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.1610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -2.1970 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.2780 -2.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 30 2 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > -2.64 $$$$ Molecule774 junmei 3D 26 26 0 0 1 0 0 0 0 0 1 V2000 -1.1970 -1.5870 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -1.7210 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.8680 -0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2750 -1.4760 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.4840 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.2780 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 1.0390 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.3460 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 2.1850 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 1.7500 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 0.5150 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 1.1060 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 0.2480 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -0.7630 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -0.5340 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -1.3330 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.8600 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -0.9660 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.7410 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 0.3820 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.5400 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.2620 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.2080 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.0740 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 1.0950 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 -0.6620 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.5 $$$$ Molecule775 junmei 3D 23 23 0 0 1 0 0 0 0 0 1 V2000 -0.5120 -1.2540 -0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 -1.0160 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.1930 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9420 -0.0100 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.1190 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 1.9670 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 1.2180 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 1.1530 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 1.0570 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 2.0970 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -0.0100 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 0.2630 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -0.1880 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -1.3000 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -1.4590 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -2.1380 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.6800 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.6540 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.7830 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.2820 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.2600 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -0.1170 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.3880 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.5 $$$$ Molecule776 junmei 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 0.6050 1.4400 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 2.3240 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.6260 -0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4840 1.0110 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -0.8480 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.0390 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -1.5170 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.1660 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -2.2080 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -1.0040 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -0.2470 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -0.2440 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -0.6390 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 1.1910 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 1.8820 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 1.3640 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 0.7840 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 1.8350 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 0.2100 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 0.3420 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 1.1230 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -1.0520 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -1.7780 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 -1.0610 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -1.3280 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -0.45 $$$$ Molecule777 junmei 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 -0.2720 1.2270 0.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.9290 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -0.0420 0.5330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7740 -0.0850 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -1.2360 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.2240 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 -2.1660 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -1.1740 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -1.8760 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.0830 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.1340 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.1030 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.2860 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 2.2040 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 1.3040 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.1010 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.9700 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.7950 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.1900 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > 0.74 $$$$ Molecule778 junmei 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 0.7780 -1.2650 -0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -1.2210 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.0340 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3530 -0.0420 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 1.2060 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 2.1050 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.2320 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 1.1820 0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 1.9140 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -0.0340 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2940 -0.0170 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.2800 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.3180 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -2.1720 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.0690 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 0.8130 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -0.9610 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -0.0860 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 0.0050 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -0.8710 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.0120 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 0.9020 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > 0.49 $$$$ Molecule779 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.6940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -0.9340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 0.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.6950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > -0.17 $$$$ Molecule780 junmei 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -0.5560 1.4480 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 1.5800 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.0160 0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6620 -0.4710 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -0.0290 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5110 0.0560 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 1.2300 0.5140 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5780 0.9790 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 1.9030 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.9910 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.5170 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 2.0900 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 2.3170 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -1.2360 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -1.6020 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -2.6060 0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 -0.8220 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 0.1420 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.6730 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -1.3830 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.6390 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -0.1320 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6750 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.6320 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -1.5830 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -2.3320 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -1.5630 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -2.3020 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -0.5780 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.3630 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 1.1060 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.3420 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.0790 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.5810 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 0.2560 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 0.2690 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 1.2790 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -0.1250 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -1.61 $$$$ Molecule781 junmei 3D 17 17 0 0 1 0 0 0 0 0 1 V2000 0.8920 0.7910 -0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 1.7400 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -0.3540 -0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 -0.4910 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -1.4780 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -0.9420 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -1.4670 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.4200 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 1.1640 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -2.6700 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -0.2070 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -0.0380 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -1.1270 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 0.9550 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 1.8980 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.8000 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 1.0040 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.06 $$$$ Molecule782 junmei 3D 17 17 0 0 1 0 0 0 0 0 1 V2000 -1.4000 -1.0400 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -1.9830 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -0.1920 -0.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0630 -0.0100 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 1.0680 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 0.8540 0.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 1.5260 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.4160 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.8850 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 2.1080 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -0.7980 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -1.5830 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.3950 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -0.9770 0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.6440 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.1280 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 0.9490 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.6 $$$$ Molecule783 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 2.2840 -1.4410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -2.4080 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -0.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.5000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.7420 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 0.4060 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.9890 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.6040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -0.7310 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.6660 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 1.2300 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.6960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.9960 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 3.1130 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 3.1100 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.4070 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.2680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -2.3570 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -0.9470 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.8830 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -2.8280 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 21 2 0 0 0 0 9 17 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.39 $$$$ Molecule784 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 1.3870 1.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 0.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -0.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -1.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 M END > -2.29 $$$$ Molecule785 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.9620 -1.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -0.5360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.8920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.7220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 2.8990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.7310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.1230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -3.58 $$$$ Molecule786 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 1.3500 -1.0290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -0.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 1.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 2.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 1.9690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 0.7930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -0.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -1.5400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -2.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -1.6070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.12 $$$$ Molecule787 junmei 2D 16 17 0 0 0 0 0 0 0 0 1 V2000 -1.9240 0.3900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.2540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -1.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -1.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.7420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -0.9300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 0.4400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 2.3840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 2.8290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 2.9470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -1.4910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 M END > -3.4 $$$$ Molecule788 junmei 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 2.7180 -0.1540 -0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 0.0400 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -1.3470 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -2.2490 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -1.2630 0.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.0680 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 0.7560 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.8020 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.6490 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 1.6770 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.0760 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.6340 0.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4440 1.0400 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 1.4950 -0.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.1230 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 1.4500 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -0.7820 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -1.4120 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -1.3560 -1.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 -2.2460 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > -0.53 $$$$ Molecule789 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7920 0.7820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.5000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -0.5440 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -1.0040 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.2180 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.9920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 1.9550 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -1.5120 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 1.2940 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.0070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 0.9040 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -1.2960 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -1.3940 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.96 $$$$ Molecule790 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.9870 0.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 0.6370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -1.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.8630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 0.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.3010 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.5160 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -1.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 1.1000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.96 $$$$ Molecule791 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.5750 0.9000 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.6450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 2.1990 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 0.1670 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -1.2320 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.4330 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -2.3850 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.6610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -2.1940 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 0.1370 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 1.5780 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 0.0190 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.52 $$$$ Molecule792 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.8420 1.0710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 1.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -1.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.2690 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -0.4720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -2.0430 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -1.9180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -3.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.2640 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 1.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.2640 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.46 $$$$ Molecule793 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.0380 -0.3180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -2.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -1.8570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.8120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -0.8440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 0.7600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 1.2450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 2.2520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 0.5110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.7940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.9470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 M END > -2.29 $$$$ Molecule794 junmei 2D 11 11 0 0 0 0 0 0 0 0 1 V2000 0.4820 1.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 0.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -1.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -2.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -1.2210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -2.1880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 0.0020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > 0.59 $$$$ Molecule795 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 1.2200 0.6680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 1.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 1.3900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 2.4690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -2.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.3800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.3050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > -1.48 $$$$ Molecule796 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.6490 -0.7190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -1.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -2.5370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -0.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -1.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 0.5970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 1.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.6780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 1.2420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 0.7610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 2.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -1.14 $$$$ Molecule797 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 2.3670 -0.8770 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.7720 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 0.2150 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.2170 -0.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 0.8000 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.5700 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -1.2530 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -2.2890 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.5610 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 0.7820 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 1.3120 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 1.4550 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 2.4860 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -1.2480 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.4600 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -0.5970 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 0.5050 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.8790 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 1.1150 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 1.9670 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3210 0.6090 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2660 1.0780 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 -0.5170 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1970 -0.9160 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -1.1250 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0470 -1.9880 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 0.2580 -0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 1.1440 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -0.7700 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 -1.8810 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -0.5810 0.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2650 0.6570 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 0.9330 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9020 1.4380 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3420 0.5560 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 27 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.88 $$$$ Molecule798 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 2.6370 -0.1830 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.9910 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 0.9930 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.8480 -0.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 1.2430 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.0930 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -0.9340 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -1.9320 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -0.4460 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -1.0740 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 0.8550 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.6940 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.6990 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 1.3670 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 2.5740 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 0.5490 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -0.5840 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -0.8550 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 -1.3650 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 -2.2380 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -1.0010 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 -1.6010 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 0.1510 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 0.4400 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 0.9300 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 1.8100 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.2450 -0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 2.1650 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 0.3880 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 0.7870 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 -0.8360 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4420 -1.7230 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -2.6690 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 -1.9070 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -1.3050 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 27 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.36 $$$$ Molecule799 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.9880 -0.9860 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 -1.9340 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.1120 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 1.2560 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 0.8260 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -0.6100 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.2970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -2.3770 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -1.0660 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.8500 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 1.4140 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 1.5310 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 2.6110 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.0650 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 0.0020 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -0.8070 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 0.9680 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.96 $$$$ Molecule800 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 0.3780 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 0.7160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 M END > -0.4 $$$$ Molecule801 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 1.6190 -1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 1.1970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 0.0000 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 0.9420 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -0.9420 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 0.0000 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -0.9420 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 0.9420 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -2.3970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 2.3980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 2 0 0 0 0 M END > -1.89 $$$$ Molecule802 junmei 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 1.9800 1.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -1.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -2.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.0000 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.9080 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.9080 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 0.9120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 0.0000 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.9070 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.9080 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -2.3880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 M END > -1.65 $$$$ Molecule803 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 2.3080 1.1840 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 2.0460 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -1.1840 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -2.0460 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.2740 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 0.0560 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 0.7980 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -0.9180 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.3830 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 1.4540 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.0590 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -0.3830 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.4540 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -0.0590 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.0560 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -0.7980 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 0.9180 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.2740 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.3830 -0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -2.3830 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 2 0 0 0 0 M END > -2.35 $$$$ Molecule804 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -2.8130 -0.9580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 0.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.3610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -0.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -0.4530 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -1.5100 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -0.1820 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.3280 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.0370 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 1.4000 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 0.3270 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 1.4000 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.0360 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -0.4540 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 -0.1820 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -1.5100 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -1.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -2.5070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 2.1840 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 0.5790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 2 0 0 0 0 M END > -3.06 $$$$ Molecule805 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 2.9440 1.1580 0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 2.0050 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.1580 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -2.0050 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -1.2470 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 0.2440 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.7060 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 0.7350 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 1.1040 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.5830 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.8880 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 0.2620 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.5750 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 0.8890 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -0.2630 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 0.5750 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.8890 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -1.1050 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -1.5840 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -1.8880 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.2440 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 0.7060 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -0.7340 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 1.2470 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 2.3420 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -2.3410 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 0.0000 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 M END > -3.17 $$$$ Molecule806 junmei 3D 32 33 0 0 0 0 0 0 0 0 1 V2000 -3.3820 0.9050 0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 1.5750 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -0.3870 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -1.2660 -0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -2.1740 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -0.9460 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.3520 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 0.0740 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -0.1240 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 0.9850 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.1270 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -1.7540 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -1.7470 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 -0.7280 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -1.5850 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.0940 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.3680 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -0.0750 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -1.2460 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.7960 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.5950 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.1890 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.3710 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 0.7430 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.7100 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 1.0120 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 2.0500 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.0310 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.3540 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 2.5490 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.7040 -1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -0.7320 0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 32 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 M END > -2.98 $$$$ Molecule807 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -2.9730 0.2820 1.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.1220 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 1.3620 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.5350 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 2.2830 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 0.7160 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.3790 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -0.6130 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -1.5830 1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.0730 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.7090 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.9700 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.3870 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 1.2150 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.4880 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 0.7890 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.0290 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 1.6700 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 1.1120 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 1.3950 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 0.2360 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 1.9380 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -1.6990 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -2.4400 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.5380 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -2.2870 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -1.5790 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -3.1960 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -2.5400 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 0.8660 -2.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 2.1300 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 2 0 0 0 0 7 23 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -1.64 $$$$ Molecule808 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -2.6440 1.5760 0.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.3530 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 1.3600 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.2360 -1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 0.0420 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -0.6610 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -0.3710 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.7600 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.9450 2.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.0650 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.9810 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.7130 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 0.3140 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 1.0220 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -0.6210 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 0.9120 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.8350 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.2540 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.9610 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.3500 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.7080 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -0.0470 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.0080 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -0.1970 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.3760 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8220 -1.6540 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.4480 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.4180 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -2.2300 1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -2.5230 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 -3.1130 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -1.4990 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -1.6760 -1.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 2.1280 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 2 0 0 0 0 7 26 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.57 $$$$ Molecule809 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -2.1470 -1.0050 -1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -1.3250 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -1.4310 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.0050 1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -1.3260 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.1740 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.1730 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.1300 -2.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 1.9090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.3160 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 2.3160 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 2.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 2.0680 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 3.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 2.0690 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -1.5630 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -2.2440 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -2.0880 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -3.1580 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -1.2240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -1.6270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.1660 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 0.8320 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 0.6940 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 1.7670 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 0.1300 2.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -2.1660 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -2.32 $$$$ Molecule810 junmei 3D 37 39 0 0 1 0 0 0 0 0 1 V2000 3.2930 0.2120 1.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 0.0260 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 1.2420 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.5490 -0.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 2.3300 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.8730 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.3760 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -0.5480 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -1.3490 1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.6080 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -1.5970 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -1.5390 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -2.9720 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -2.9920 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -3.7400 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -3.2090 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -0.1710 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 0.5960 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 1.0740 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 0.9150 1.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0660 1.1450 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -0.2330 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -0.0320 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 -1.1990 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.1200 -0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4510 -0.6580 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 1.3890 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 1.6630 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 1.6870 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 2.0630 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 2.8390 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 2.4950 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.6900 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.7740 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -0.4330 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 1.2700 -2.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 1.8710 0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 37 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 36 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 33 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.64 $$$$ Molecule811 junmei 3D 37 39 0 0 1 0 0 0 0 0 1 V2000 -3.5490 -0.0260 1.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 0.1510 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.7650 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 -1.0810 -1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.6620 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -0.6710 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 0.2830 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.4390 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 0.9630 2.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 1.6470 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 1.9920 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 1.5170 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 2.7620 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 2.4350 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 3.6190 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 3.0800 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.3210 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.4660 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.9660 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -2.0350 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -3.1120 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -1.9040 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -1.4790 0.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9570 -2.1820 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -0.0610 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 0.0570 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.7360 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 0.1350 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1830 -0.6170 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.7040 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.7240 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.6160 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 -0.4060 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 -0.8380 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.0670 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -1.0610 -2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2830 -1.1430 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 37 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 36 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.7 $$$$ Molecule812 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -2.9920 0.0730 1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -0.1300 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 0.9430 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 1.2810 -0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 1.9500 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 0.7800 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -0.2990 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.5000 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.1590 1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.6270 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -1.5310 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.8320 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -2.8650 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -3.1860 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -3.6790 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -2.6690 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.1840 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.0630 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 1.4410 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.6500 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.6520 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 2.6810 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 0.8620 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.1180 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.4110 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.7050 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.6800 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 0.2650 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.2180 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.1780 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -1.2320 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.1930 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 1.4110 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 32 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 29 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.17 $$$$ Molecule813 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 2.7170 -0.9640 -1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -1.3370 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.4150 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -0.9170 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.2540 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 0.0110 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.5830 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.0420 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.2760 -2.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 2.1120 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.5930 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 2.5490 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 2.4690 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 2.0320 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 3.5530 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 2.1220 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.1890 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 1.0950 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 2.0150 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.8370 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 0.5860 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 1.7670 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.2360 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -0.0690 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.1570 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.6380 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -2.3640 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -1.8110 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.8460 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -2.9230 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.4240 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.2660 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.4180 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -1.8560 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 0.3800 2.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 -2.2320 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 36 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 35 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 32 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3 $$$$ Molecule814 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.5550 -0.9770 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.7030 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.3300 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.3200 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.2710 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 1.1010 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.3180 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.3650 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -2.5640 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.4250 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.2650 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.6460 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.8190 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.1860 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.6120 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 0.5580 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -0.7030 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.5130 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -1.7720 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -0.0170 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.0660 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -0.2960 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 -0.3620 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 2.0600 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 0.6010 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 2 0 0 0 0 7 17 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.39 $$$$ Molecule815 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -3.0350 0.4690 1.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 0.4190 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 1.4190 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 1.4320 -0.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 2.0760 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 0.5780 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -0.3570 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.4370 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.2920 1.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -1.7790 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -2.4060 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -1.7480 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -2.4570 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -1.8680 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -3.4400 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -2.5880 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 0.2170 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.4350 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 1.2010 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.3570 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.1320 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 0.7660 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.9770 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.5480 2.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 0.0120 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 1.5350 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 0.7290 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6690 1.4160 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.2810 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 1.0270 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 0.5710 -2.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 2.2080 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 32 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.25 $$$$ Molecule816 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 2.3630 0.0790 -1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.4410 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -1.0520 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 -1.5050 0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -2.2910 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.9200 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 0.2240 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 0.7650 -0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 1.8000 -1.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 1.3800 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.0230 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 2.1480 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 2.0350 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 2.4840 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.8190 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.3000 2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.3060 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -1.0640 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 0.5130 -1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.9040 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -0.7930 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.5770 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -1.9590 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -1.6970 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -1.3200 1.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -1.6220 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.61 $$$$ Molecule817 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 1.7860 -1.1850 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -2.0480 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 0.0000 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 1.1850 0.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 2.0480 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.2750 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.0000 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -1.2740 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -2.3830 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.0000 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 0.8830 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.8820 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.0000 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -0.8890 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -0.0010 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 0.8890 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.0000 1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.8860 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.8850 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.0000 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 2.3830 0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 0.0000 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 2 0 0 0 0 7 17 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.23 $$$$ Molecule818 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -1.8100 1.5880 1.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 2.1010 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 1.8820 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 1.1960 -1.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 1.4240 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 0.2240 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.1990 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 0.6440 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.4820 2.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -1.6890 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -2.0050 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -2.3050 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 -1.9270 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -1.7270 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -2.4050 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -2.6130 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.5510 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 0.1170 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -0.8870 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.9190 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 -0.5600 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -1.3340 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9680 0.7680 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 1.0170 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 1.7730 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 2.7960 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 1.4490 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.2350 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.3030 -2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 2.7270 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 30 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 29 2 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -2.18 $$$$ Molecule819 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 1.9200 -1.0540 -1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -1.4580 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.9550 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -0.3160 0.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -0.1910 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.1890 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -0.0480 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -0.5820 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -0.5880 -2.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 1.2750 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 1.5890 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 1.1300 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 2.3680 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 2.1750 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 3.5960 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 3.8090 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 4.3010 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -1.1090 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -0.7210 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -1.9980 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -1.5090 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.0260 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -2.5130 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -3.0100 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -2.7650 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.8110 2.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.4000 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 26 2 0 0 0 0 7 18 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.06 $$$$ Molecule820 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -1.9440 -1.1860 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -2.0490 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -0.0010 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.1850 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 2.0480 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.2760 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 0.0010 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -1.2760 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -2.3840 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.0000 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 0.8850 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.8830 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.0010 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.0010 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 -0.0020 2.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.0020 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -0.0030 3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 0.0020 -2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.0020 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.8890 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.8830 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 2.3850 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -0.0020 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 2 0 0 0 0 7 18 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.16 $$$$ Molecule821 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 1.6710 1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.1850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 1.2740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 2.3820 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.0000 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.0000 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.8860 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.8860 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.0000 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.8860 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.8850 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -0.0010 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -2.3820 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 14 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -1.74 $$$$ Molecule822 junmei 3D 34 34 0 0 1 0 0 0 0 0 1 V2000 2.2910 -0.8550 1.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -1.0270 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -1.7110 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.4460 -0.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -2.0530 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.4030 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.5390 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.2460 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 0.9920 2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 0.3250 0.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2890 0.4870 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.1240 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.3010 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.8290 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -1.4920 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.9180 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -2.5460 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -1.3040 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -1.7140 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -0.2470 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -1.8300 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 1.3180 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 1.1970 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 1.1500 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 2.3480 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 1.9940 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 2.6850 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 2.2550 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 2.2390 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 1.6630 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 3.2970 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 1.9740 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.2430 -2.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -2.6670 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 2 0 0 0 0 7 26 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.52 $$$$ Molecule823 junmei 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 -1.6510 -1.9740 1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -2.2810 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -2.4060 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -1.9570 -1.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -2.2440 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -1.1080 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -0.6730 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -1.1530 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -0.8370 2.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 0.8810 0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1390 1.0500 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 1.6520 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.7150 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.3820 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 1.4720 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.4520 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 1.6980 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 2.4080 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.1920 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 3.4460 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 2.2580 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.6290 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 1.2000 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.6490 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 2.6610 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.4240 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -2.4850 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -1.0870 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.3230 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -1.6380 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -0.8720 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -0.5680 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -0.8370 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 -0.7260 -2.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 -3.1530 -0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 35 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 34 2 0 0 0 0 7 26 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > -2.36 $$$$ Molecule824 junmei 3D 31 31 0 0 1 0 0 0 0 0 1 V2000 2.2760 0.6230 -1.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.1910 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -0.0420 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -0.7730 0.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.2090 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.8940 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.3400 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.5670 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 1.2220 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 0.4440 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5380 -0.1350 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 1.8400 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 2.2670 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 2.5030 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.8540 1.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.1270 2.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 1.6430 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 2.8470 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.6500 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -0.2990 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.1830 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 1.2380 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.5430 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -2.0290 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.1890 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -2.6240 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -2.1960 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -3.3310 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -3.1730 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -1.4480 1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 0.0280 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 2 0 0 0 0 7 23 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.39 $$$$ Molecule825 junmei 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 1.6900 -1.3980 1.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -1.7980 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -1.5000 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.8650 -0.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -0.8880 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -0.1800 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.1940 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -0.7310 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -0.5760 2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.2620 -0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6140 1.6860 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 2.2310 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.9290 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 3.2180 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.4120 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 3.2480 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.5220 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 2.6340 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.3830 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.8890 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 0.9670 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 2.4340 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.1840 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -2.0350 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.6960 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -1.7340 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -1.3420 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -2.7430 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -3.1500 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -3.0890 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 0.4000 -2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -2.1130 0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 32 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 2 0 0 0 0 7 23 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.02 $$$$ Molecule826 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 2.5830 -1.0860 0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -1.8950 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 0.1420 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 1.2610 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 2.1650 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.2280 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.1130 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -1.2720 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -2.3750 0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -0.2960 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.5490 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.9650 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.7120 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.3920 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.7200 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.4640 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -1.5990 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 -2.3930 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.2710 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.1920 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.0120 2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -1.2020 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 0.7390 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 0.5840 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 1.7900 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 0.4970 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 2.2860 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 0.2380 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 27 2 0 0 0 0 7 20 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.21 $$$$ Molecule827 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 3.0690 -0.4880 -1.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.3210 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.5040 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -1.7490 0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.4940 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.0350 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.1330 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.3000 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 1.1260 -2.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.4390 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 1.2490 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.8580 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 2.1570 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 2.7040 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.0420 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 2.6510 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 3.4810 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 2.9730 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 2.4280 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -0.2170 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.1660 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 0.5390 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.3430 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.0590 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.8170 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -1.0460 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.0000 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -0.2470 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 -1.0700 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -1.3950 -1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -1.4970 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.7490 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -2.3810 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.3330 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 -2.1670 -0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 35 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 34 2 0 0 0 0 7 20 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -2.59 $$$$ Molecule828 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 2.0300 1.0450 -1.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 1.5220 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 0.8590 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.1310 0.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.0480 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.3810 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -0.0820 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.5700 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.6740 -2.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -1.4390 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.9250 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -1.3940 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -0.8940 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.4130 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.9020 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -2.3920 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -3.3750 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -2.0200 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.5090 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.9120 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 1.6620 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 0.3740 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 1.6410 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 1.3530 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 2.6700 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 3.1330 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 2.9740 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 -1.0550 2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 1.3080 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 20 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > -1.71 $$$$ Molecule829 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 2.3680 1.2460 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 2.1490 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 0.1270 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.1000 -0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -1.9100 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.2880 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.1240 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.2200 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 2.2880 -0.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.3290 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -0.6180 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.9290 2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.6510 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.6400 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.4200 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -1.4800 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -1.6300 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -1.2650 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -2.4120 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -0.1820 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.1890 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 0.0480 -2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.0730 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.6350 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -0.1290 -3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 0.7530 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 0.5880 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 0.5350 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 1.8030 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -2.4020 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.2220 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 2 0 0 0 0 7 20 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.77 $$$$ Molecule830 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -2.7260 0.1310 -0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 0.0710 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 1.3270 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 1.3730 1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.2150 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.3180 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -0.9360 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.0040 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -2.0560 -0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -2.0760 1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.0640 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -0.9360 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -1.0040 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 0.1320 0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 0.0730 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 1.3270 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 1.3720 -1.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 2.2140 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 0.3160 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 0.3950 -2.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 2.3060 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.0550 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -2.0770 -1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -2.0650 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 0.3970 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 2.3050 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 22 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 23 24 1 0 0 0 0 M END > -1.99 $$$$ Molecule831 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.7100 1.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -1.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -2.3240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > -1.25 $$$$ Molecule832 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -1.4150 1.8160 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 2.7500 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.7300 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.5250 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -0.7280 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 0.3350 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 1.6950 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 2.7120 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.1400 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 0.9390 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -0.8040 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 0.1850 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.6030 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.1510 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -0.0090 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 0.7790 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -0.9770 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.0420 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1930 -0.0980 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 1.0090 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -0.7490 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -2.1560 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -2.3680 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.3140 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.8470 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 0.9220 0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 1.7560 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4830 -0.1870 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2000 0.0510 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -1.1270 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -0.3490 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 0.5800 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -0.6030 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9680 -1.1480 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 26 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 22 1 0 0 0 0 5 6 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.03 $$$$ Molecule833 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.2750 -1.1500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 0.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 1.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -0.6510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -1.4650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -2.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 1.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 1.5210 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.0090 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.0070 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.26 $$$$ Molecule834 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.0140 -1.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 2.2350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 1.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.0240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -0.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -2.2950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 2.2440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 0.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 1.2270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -0.8810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > -1.93 $$$$ Molecule835 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.8730 -1.0350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -1.9680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -0.0610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 1.0270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 2.0280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 0.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -2.5200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -0.6820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.1850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 1.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.4910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.16 $$$$ Molecule836 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 2.0640 0.7120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 1.4640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.4530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -1.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -2.3330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 0.8680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 1.8800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.5840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 2.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.3600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -0.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -2.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -2.0390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.38 $$$$ Molecule837 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 2.0770 -0.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.5270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -1.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > -2.27 $$$$ Molecule838 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.3240 0.6890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 1.3140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 1.0440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -1.3210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.8520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 0.52 $$$$ Molecule839 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.0080 0.8940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 1.8220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -0.0940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -0.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 0.9960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 -1.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -1.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.78 $$$$ Molecule840 junmei 3D 42 44 0 0 1 0 0 0 0 0 1 V2000 -0.1660 -0.9890 -0.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 0.1660 -0.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 0.5070 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -0.5010 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.2150 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 -0.9910 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 1.0790 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 1.2940 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 2.0790 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 1.7860 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 2.5620 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 3.4580 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 3.6490 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 3.5240 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 4.2170 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -1.7580 0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -2.0520 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -3.3780 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -4.3840 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -5.2990 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -4.6100 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -4.0240 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -3.8780 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -4.2870 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -4.6750 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -3.1070 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 1.0380 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.3030 -0.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5720 0.2990 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.0520 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -2.0220 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 0.7820 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 0.8750 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.0350 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 2.1170 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 2.0320 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 2.9110 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 2.4930 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 3.4460 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 1.7270 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 2.5870 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 2.2570 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 30 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 42 2 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 30 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.54 $$$$ Molecule841 junmei 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 0.6880 -0.6230 0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.4710 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.4410 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -0.9480 0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1870 -0.9700 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -1.5560 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -2.7520 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -1.6090 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -2.6420 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -1.6190 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -0.9160 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -1.4920 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 0.0880 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -0.8430 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -0.1890 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -1.8400 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 -0.2830 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -0.2300 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 0.7180 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5530 -0.9320 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.4220 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 1.6490 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 2.6800 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 2.5370 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 3.8940 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 4.6730 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 4.0890 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 5.0200 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 3.0720 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 3.2240 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 1.8620 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.1130 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -0.9930 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 -1.8620 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -2.2180 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -2.2350 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -2.8960 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.7400 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -0.8760 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 -0.4980 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.5090 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 0.1260 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -2.1000 -0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2960 -1.7080 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 22 23 1 0 0 0 0 22 31 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 M END > -3.73 $$$$ Molecule842 junmei 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 -0.8520 -0.8200 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 0.3370 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 0.4440 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -0.9060 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -1.2260 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -1.6660 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -2.8920 -0.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -1.0010 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.0540 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.5790 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -0.2820 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.7870 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -0.6800 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 -0.4940 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 -1.5600 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -0.1020 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2420 0.2250 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0240 0.0620 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5750 -0.1650 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 1.2950 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 1.4970 -1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.4300 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 1.4590 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 0.6330 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 2.5830 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 2.5950 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 3.6960 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 4.5600 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0970 3.6820 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 4.5340 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 2.5550 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 2.5510 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -1.2950 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.7870 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.0440 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -1.2670 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 -0.8710 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -2.2680 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 -2.6390 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -2.7880 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -3.5550 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.3030 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -2.6860 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 M END > -3.81 $$$$ Molecule843 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -0.6570 0.6950 0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -0.4800 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.6840 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.6120 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.9100 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 1.4610 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 2.6860 0.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.6230 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 1.6570 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 0.2160 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -0.1770 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 0.2150 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -1.2250 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 -0.0860 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -1.0020 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 1.1360 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 1.2600 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 1.0090 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 2.0250 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -1.7760 1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.5170 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.6330 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -2.6630 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -3.7010 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -4.5460 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -3.6640 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -4.4830 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -2.5600 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 -2.5330 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -1.4950 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -0.6770 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 1.2630 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 2.2920 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.6180 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 2.8730 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 3.6550 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 2.4300 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 2.8740 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 1.4090 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0770 1.0720 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 0.8330 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.0770 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 41 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 M END > -3.27 $$$$ Molecule844 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 1.1460 -0.9950 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -2.1440 0.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -3.0060 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -2.2600 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -2.6030 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -0.9470 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.0990 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 0.3240 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.2950 1.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.2460 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 1.5300 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 2.0410 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 0.6040 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 2.1630 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 2.0090 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.8300 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 2.4330 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.3510 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -4.4830 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -4.6620 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -4.8520 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -5.0120 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 0.0700 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.3800 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.5970 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 2.4500 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 3.4450 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 2.2270 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 3.0510 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.9280 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.7500 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.1430 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -1.1260 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -2.09 $$$$ Molecule845 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -1.0660 -0.5610 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 0.4470 -0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 1.6280 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 1.3220 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 1.9400 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 0.0150 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -0.7760 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -1.7700 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.8690 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -0.2830 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 2.7640 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.3210 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.8400 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -1.6280 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -0.9810 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -1.8670 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 0.0290 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 -0.0780 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 1.1730 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 1.9410 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 1.3130 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 2.1680 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -1.2180 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -1.6160 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.5150 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -2.0550 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.71 $$$$ Molecule846 junmei 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 0.1870 1.0720 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.0770 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.0830 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.4960 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.7870 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.8730 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 2.7720 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 2.1000 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.5930 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -1.2500 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -0.6970 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 0.2480 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -0.5590 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -1.4030 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -1.3940 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -0.4320 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -2.0570 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.8350 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.2940 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -0.2490 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -1.3420 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -2.0380 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.5110 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -2.3530 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -0.5750 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -0.7050 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 0.5360 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 1.2620 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 0.7020 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 1.5570 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 1.8130 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.2540 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 2.7830 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 1.9990 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -0.63 $$$$ Molecule847 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.7170 0.8200 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -0.2640 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -1.3720 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -0.9220 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 0.3810 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 1.3080 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.4380 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 2.2770 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.9110 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -1.7210 -0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -1.2860 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -2.6220 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.5500 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.2760 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.8100 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 1.6470 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 0.8090 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 1.6380 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -0.2710 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.2730 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.3410 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -2.1610 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -1.3380 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -2.1390 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.4880 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 1.7870 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 2.3920 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 0.8270 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 13 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -0.62 $$$$ Molecule848 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.5710 -0.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 0.5720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -1.2670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -1.3290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -2.4070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 M END > 1.1 $$$$ Molecule849 junmei 3D 52 56 0 0 1 0 0 0 0 0 1 V2000 6.2980 0.9120 0.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9090 -0.2850 0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.3120 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 0.9580 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 1.7290 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 2.8000 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 1.2990 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 2.2480 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 1.4190 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 0.1530 -0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4500 0.3180 0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4960 0.3060 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -0.8920 -0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1650 -1.1570 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -0.5710 -0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1320 -0.7340 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.7940 -0.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7630 0.1700 0.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7460 -1.5300 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -1.9210 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.9430 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -1.9650 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -2.7260 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -2.3190 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 0.6030 1.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 1.5590 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 0.6160 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 1.0310 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0340 1.3170 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 1.7970 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 2.8080 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 1.6560 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.7270 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 2.3090 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.2640 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 1.1420 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 0.5340 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 2.1830 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 1.0250 -2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -2.0410 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -2.9780 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -1.7420 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -2.4190 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -3.2020 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -2.8130 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -1.2210 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -1.4220 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -2.4060 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.2210 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.6130 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.1490 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.1670 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 47 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 49 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 36 1 0 0 0 0 17 30 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -5.51 $$$$ Molecule850 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.1480 -1.3800 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -1.4110 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -0.1920 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 0.6910 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 1.7710 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -0.1590 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 0.2210 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -0.5240 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 0.1800 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 1.2540 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 -0.3470 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.1040 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > -0.07 $$$$ Molecule851 junmei 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.5290 0.9900 -0.1040 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7360 0.6800 0.0470 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2820 2.1120 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.0630 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.3820 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -0.6480 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 -1.9920 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.7840 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -2.3180 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -3.3540 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -1.3010 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -1.6070 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -0.3410 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -1.1180 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 0.9750 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 1.2090 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 1.9730 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.9710 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 1.6700 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 2.4380 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.54 $$$$ Molecule852 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.3290 0.0000 0.2380 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9420 -1.0660 0.4800 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9420 1.0660 0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 0.0000 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.2170 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 1.2150 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 0.0000 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -1.2150 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -1.2170 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -2.7260 -0.7030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -2.7330 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.0000 0.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 2.7330 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.7260 -0.7030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -5.82 $$$$ Molecule853 junmei 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 0.3360 2.8740 -0.9560 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1810 3.7850 -1.1310 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7890 3.0210 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.6870 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.5930 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -0.7280 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -0.9120 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -1.9090 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 0.1850 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 1.4890 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 2.5520 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 3.1710 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 3.1880 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 2.0830 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -0.0240 0.1580 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7200 0.9270 0.0610 O 0 5 0 0 0 0 0 0 0 0 0 0 4.3760 -1.1870 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -1.9440 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -3.3030 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -3.3190 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -3.4950 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -4.1180 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -2.0900 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -3.0230 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -2.0930 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.2780 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.9000 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -2.8170 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 -1.0690 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.8010 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 0.8030 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.4290 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.6950 1.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 1.8130 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 2.3080 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 2.4900 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 0.9150 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 15 1 M CHG 1 16 -1 M END > -4.47 $$$$ Molecule854 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 0.0500 -1.7960 1.9160 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8480 -2.5620 2.5090 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.7700 2.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -0.8590 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.1840 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.4930 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 1.6940 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.6940 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.5880 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -0.7150 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -1.8110 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -1.7500 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -2.7260 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.8210 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 0.1650 -1.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 2.1370 -0.1590 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.3800 1.0280 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 2.4740 1.3680 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7870 2.2060 1.8330 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2020 3.6330 1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.0740 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 0.9240 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.7090 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 1.9290 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 0.9430 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 0.0050 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 1.1000 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 1.7550 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.3840 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -1.4490 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.2030 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.6330 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 -0.8470 -2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.6650 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -2.5900 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 18 1 M CHG 1 19 -1 M END > -5.47 $$$$ Molecule855 junmei 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -0.3250 -3.1820 -0.4430 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8450 -3.4820 -0.7820 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0780 -4.1030 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -1.9140 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.8590 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.2850 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 0.5700 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 1.4730 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -0.3360 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.6290 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -2.3930 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -0.0650 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 1.2560 -0.2210 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8130 -0.4560 -1.5410 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.7490 0.6390 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 1.0880 -2.4390 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2860 0.7090 -2.9180 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3050 2.1500 -2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -0.6630 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.7570 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.6150 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -1.7450 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.2920 1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.1500 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.1540 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 1.7190 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 1.8860 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 1.8670 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 2.7390 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 2.6100 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 2.6030 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 3.7470 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.9770 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -1.2810 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -1.8160 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.2150 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.4530 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 -0.0400 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 1.0970 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 33 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 16 1 M CHG 1 17 -1 M END > -5.53 $$$$ Molecule856 junmei 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -0.3000 2.6180 1.2510 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9190 3.7070 1.1630 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7650 2.5950 1.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 1.4660 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.2260 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -0.8610 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.8850 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -1.7300 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 0.2080 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 1.4300 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 2.3370 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 0.1960 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 -1.0430 -0.1990 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7180 1.0630 -0.8220 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 0.5580 1.2970 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.8000 2.1810 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8200 -1.6600 2.5840 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0280 -2.7710 2.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.0350 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 0.9580 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 1.9400 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 0.7160 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.0890 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 1.3020 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 1.9220 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -0.1660 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.0260 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 -1.0030 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.4160 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.3240 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 -2.1540 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.3680 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.6060 -1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -1.7210 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.5470 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -0.5120 -2.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -0.3960 -3.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.7940 -3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 0.4360 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 16 1 M CHG 1 17 -1 M END > -5.68 $$$$ Molecule857 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 -1.1300 -1.4480 2.4450 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6970 -2.4640 2.9140 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2480 -0.8880 3.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -0.8640 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 0.2940 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 1.3620 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 1.0370 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 1.8050 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.3080 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.2340 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -2.1870 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 -0.6470 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -1.9500 -0.8190 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -0.4140 0.5610 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 0.1160 -1.5210 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 2.6500 0.6580 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2310 3.5990 0.3730 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3660 2.9160 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 0.1760 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.8540 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 0.8470 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 1.9050 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 0.2150 -2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.2440 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 0.7700 -3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.8200 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.9780 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -1.6810 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.5280 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.5650 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -1.0650 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -0.6920 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 -1.0710 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.1740 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3870 0.4590 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 0.6680 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9550 1.3320 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 0.3020 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 0.9540 2.4270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -1.8750 -1.8300 F 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 38 1 0 0 0 0 31 32 1 0 0 0 0 31 40 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 16 1 M CHG 1 17 -1 M END > -6.78 $$$$ Molecule858 junmei 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 0.0660 1.1340 -2.4950 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5800 2.0220 -3.1040 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2110 0.8360 -2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 0.4140 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -0.5700 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -1.7620 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -1.6380 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -2.4830 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -0.4130 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 0.5440 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 1.3530 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -0.3130 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -0.8230 -1.1700 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 -1.0050 1.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.9820 0.0600 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -2.9820 -0.7260 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1730 -3.0840 -1.3120 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5730 -4.0320 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.1870 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -1.0580 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -2.0100 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.6010 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -1.3390 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -0.4150 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -2.0210 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.7940 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 1.2230 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 1.7240 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 1.2810 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 1.9630 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 3.0730 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 3.5280 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 3.4500 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.3650 2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 0.6270 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.8810 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 2.1310 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 16 1 M CHG 1 17 -1 M END > -6.12 $$$$ Molecule859 junmei 3D 45 45 0 0 0 0 0 0 0 0 1 V2000 0.1010 2.8560 0.9550 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2760 2.9800 1.3730 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5940 3.8960 0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.6260 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 0.4430 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -0.8030 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -0.8890 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.8300 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 0.2540 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.5130 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 2.3870 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 0.1400 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 1.1320 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -0.7620 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -1.7960 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 -0.7180 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 -0.4200 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -0.3220 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 -0.2930 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -1.3400 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 0.3430 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -1.9150 1.4240 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2250 -3.0250 1.4990 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5220 -1.8420 1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.4310 0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.9740 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 1.5180 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 1.6810 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -0.1190 -2.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -0.8600 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.3550 -3.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 -0.8290 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.4790 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 -0.0980 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.4420 -3.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.5300 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.3570 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 1.5320 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 -0.4720 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.1780 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -1.4720 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1290 -0.5030 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8430 -1.2040 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5780 0.4900 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.8250 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 22 1 M CHG 1 23 -1 M END > -6.49 $$$$ Molecule860 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.9750 -1.9560 -0.0780 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7840 -3.1950 -0.0200 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1290 -1.5610 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.0830 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 0.3220 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.1910 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.6810 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.3810 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.7050 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -1.5740 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -2.6380 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.1900 -0.0220 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9970 -2.4210 0.0860 O 0 5 0 0 0 0 0 0 0 0 0 0 3.7620 -0.4190 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 2.6920 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 2.9310 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 3.0400 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 3.2110 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 0.8830 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.4090 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 12 1 M CHG 1 13 -1 M END > -1.46 $$$$ Molecule861 junmei 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 1.7570 -3.0390 -0.0260 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9120 -3.5160 -0.1500 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8080 -3.8500 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 -1.6910 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -1.1230 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 0.2700 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 1.1090 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.1740 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.5830 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.8190 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -1.2290 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 1.4080 -0.0150 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4660 2.6530 0.0670 O 0 5 0 0 0 0 0 0 0 0 0 0 4.7560 0.9490 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 0.9230 0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0030 1.8170 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.4660 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.1890 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 1.9880 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 0.4050 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.1110 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -0.3150 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.8940 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 0.1700 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.8700 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -0.6340 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.2380 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.9000 -0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -1.4050 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 12 1 M CHG 1 13 -1 M END > -3.38 $$$$ Molecule862 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 0.9670 -2.3870 -0.3590 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 -3.4750 -0.4950 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2070 -2.3880 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -1.2240 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.0000 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 1.2240 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 1.2130 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 2.1460 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 0.0000 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -1.2130 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -2.1460 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.0000 -0.1440 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8520 1.0760 -0.1220 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8520 -1.0760 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 2.3870 -0.3590 N 0 3 0 0 0 0 0 0 0 0 0 0 0.3560 3.4750 -0.4950 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2070 2.3880 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.0000 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 0.0000 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.8780 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -0.8780 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 12 1 M CHG 1 13 -1 M CHG 1 15 1 M CHG 1 16 -1 M END > -3.22 $$$$ Molecule863 junmei 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 -0.1940 2.2290 2.3250 N 0 3 0 0 0 0 0 0 0 0 0 0 0.8240 2.0990 3.0480 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8710 3.2800 2.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.1920 1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.0140 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.2000 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -1.2160 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -2.1390 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.0020 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 1.2030 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 2.1080 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.0010 -0.1710 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 1.2400 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -0.1500 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -1.2790 -1.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 -1.2180 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -1.1290 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -2.2220 2.2690 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8610 -3.2850 2.3300 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7600 -2.0710 3.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.0610 0.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 1.2760 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 1.0450 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.0200 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 1.9170 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.4410 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.1560 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 2.9410 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 2.4490 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 3.4050 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 3.7120 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -1.1180 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -2.0020 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.9550 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 -1.4640 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.6830 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.5550 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.7870 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -3.5950 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -3.0070 -2.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -2.7140 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 18 1 M CHG 1 19 -1 M END > -5.16 $$$$ Molecule864 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.2030 -0.6690 0.0150 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5280 -1.8740 0.1310 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1350 0.1720 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.2650 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -1.1650 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.6590 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 0.7240 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 1.1080 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.6150 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.6800 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.1270 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 1.8660 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -1.7380 0.0540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.9210 -0.1300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.48 $$$$ Molecule865 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.3970 0.5230 -0.3770 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4100 1.7520 -0.6320 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4800 -0.1040 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.1380 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.5510 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.1380 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -1.5510 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -2.1330 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2490 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.3290 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.5510 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -2.1330 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.5230 -0.3770 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4100 1.7520 -0.6310 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.1040 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8450 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 1.8900 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 1.8900 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7060 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 13 1 M CHG 1 14 -1 M END > -3 $$$$ Molecule866 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 3.8520 -0.4720 0.3410 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3420 -1.6020 0.5860 O 0 5 0 0 0 0 0 0 0 0 0 0 4.4970 0.5290 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -0.3600 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.8870 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.9390 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.8830 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -0.2260 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -1.4700 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -2.3820 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.5360 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -2.5210 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.1630 -1.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.0170 -0.2310 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 0.2140 -0.8380 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 1.3140 0.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.7960 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 2.1060 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 1.0200 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 2.6550 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.2570 0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -2.5080 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -3.2300 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -2.4260 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -2.8570 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 2.1710 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 2.6070 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 1.9710 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 2.9030 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 26 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -4.04 $$$$ Molecule867 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.7590 1.5960 0.0740 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5700 2.8330 -0.0220 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9260 1.2160 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.7230 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -0.6930 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -1.5240 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -2.5970 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.9890 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.6770 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 0.4020 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 1.2410 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 2.3070 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 0.9190 0.0360 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1940 2.1560 -0.0660 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0090 0.1720 0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.3860 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.9130 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -2.4330 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.3500 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 13 1 M CHG 1 14 -1 M END > -2.82 $$$$ Molecule868 junmei 3D 43 44 0 0 0 0 0 0 0 0 1 V2000 -2.6770 -0.8910 1.7630 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4930 -1.6680 2.3160 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5500 0.2540 2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -1.2120 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.4500 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -0.6310 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -0.0280 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -1.6590 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -1.8040 -3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.5330 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -3.3590 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -2.3170 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -2.9960 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.3210 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 0.3540 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.3870 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.3590 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 1.7410 1.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 1.8280 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 2.3740 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 1.7570 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.4260 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 3.1710 -1.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 2.2100 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 2.7100 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 2.3160 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 2.3900 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 3.8000 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 3.8210 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 4.4480 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 4.1840 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 3.8990 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -0.2850 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 0.4410 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -1.1360 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -0.6080 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.8350 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -2.5870 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -2.3560 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -3.7460 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -3.9340 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -4.2970 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -4.0880 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -4.76 $$$$ Molecule869 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.1030 -0.6220 0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8440 0.3880 0.0060 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.7430 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 0.7030 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.6930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 1.6210 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -0.5120 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -0.5020 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -1.7270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.6590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -1.7370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -2.7090 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 2.0750 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 2.2010 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 2.8690 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 2.1940 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.33 $$$$ Molecule870 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.2690 0.1810 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.8160 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8120 1.3130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -1.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -2.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 2.1040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 1.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.7660 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.55 $$$$ Molecule871 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.6030 1.4800 0.1520 N 0 3 0 0 0 0 0 0 0 0 0 0 2.5640 1.0340 0.8250 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5900 2.7090 -0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 0.7060 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.7060 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.3350 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.3680 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.6560 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -1.1590 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.6550 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 1.1570 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.3340 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 2.3670 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -1.4790 -0.1520 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5930 -2.7080 0.1020 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5640 -1.0320 -0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 14 1 M CHG 1 15 -1 M END > -3.1 $$$$ Molecule872 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.1670 -0.3860 0.0720 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7880 -1.4660 -0.0760 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8130 0.5970 0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -0.3450 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 0.8700 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.8350 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.7560 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -0.3870 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.4040 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.5810 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -2.5200 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -1.5610 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -2.5120 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 2.0630 -0.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 2.8850 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 2.1550 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.96 $$$$ Molecule873 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.5520 -1.8870 0.2610 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6520 -2.4760 0.1290 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.5510 0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -0.5390 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 0.1520 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 1.5600 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 2.1200 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 2.2880 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 3.3650 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 1.6210 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 2.1850 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.2210 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.2470 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -0.5050 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -1.3220 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.1900 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 0.6760 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.9750 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.8260 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -0.6330 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -2.0360 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.91 $$$$ Molecule874 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.9940 1.0230 -0.2400 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8030 0.0920 -0.4690 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4670 2.1700 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 0.8130 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -0.4740 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.6220 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -1.5910 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.4790 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.3530 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 1.7420 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 2.5900 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.9090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 2.9070 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.5880 -0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.3000 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -3.1670 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -2.6550 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.6800 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.96 $$$$ Molecule875 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1780 0.2250 0.0660 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7830 1.3200 -0.0360 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.7870 0.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.1720 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -1.0560 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -1.0550 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -1.9900 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.1530 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 0.1460 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.3660 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 2.2960 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.3770 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.3400 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -2.2630 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -2.2420 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.74 $$$$ Molecule876 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 -4.4630 -1.2910 0.2240 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4050 -2.4430 0.7190 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5630 -0.8970 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.4960 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.9370 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -1.9050 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -0.1170 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.1630 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.6120 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 2.6020 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.8000 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3560 1.2020 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 1.8880 -0.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 1.9760 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.3440 1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 1.0200 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 2.1190 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.2660 2.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.5420 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.1760 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.4220 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -1.1400 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -2.0380 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.2070 -2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -2.4360 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -2.9070 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4530 -2.2290 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 -2.5490 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -1.6150 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -1.4910 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 2.6360 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 2.6540 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 3.6940 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 2.6210 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 2.2400 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 32 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 31 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.8 $$$$ Molecule877 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 3.1430 2.1950 0.6300 N 0 3 0 0 0 0 0 0 0 0 0 0 4.3380 2.4450 0.3370 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4850 3.0790 1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.0020 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.7240 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.4720 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.5140 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.5220 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.2270 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -1.9740 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.0160 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 0.1830 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -2.8080 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -3.3730 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -3.4760 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -2.8050 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -3.4790 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -2.5780 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -1.6280 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -0.6080 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.5130 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 1.0520 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 2.1320 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 2.5540 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 2.6830 -0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 3.5120 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 2.1650 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.5930 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 1.0860 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.6940 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 0.5000 2.4210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -4.6090 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 29 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.5 $$$$ Molecule878 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 3.4620 1.7650 0.4810 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6530 1.8810 0.0990 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9710 2.6880 1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 0.6700 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.5440 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.3310 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.5840 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.6580 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -1.5080 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -2.3000 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.3600 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.3040 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -2.8760 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -3.4880 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -3.4340 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -2.7080 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -3.3010 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -2.5750 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.4610 0.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -0.5110 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 0.7010 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.0890 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 0.5100 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 2.2590 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 2.5540 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 3.0470 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.9470 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 2.6590 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 3.2580 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 1.4870 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 1.1960 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -4.5180 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 32 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.8 $$$$ Molecule879 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.3230 0.3380 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7870 1.5040 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1330 -0.6220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 0.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 2.2260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.3380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -2.4350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -2.0610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -0.6500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 2.3540 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.2 $$$$ Molecule880 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 5.6330 -0.1690 0.1530 N 0 3 0 0 0 0 0 0 0 0 0 0 6.2900 -1.2070 0.4120 O 0 5 0 0 0 0 0 0 0 0 0 0 6.2590 0.9120 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2830 -0.2130 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 0.9550 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 1.8930 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 0.9210 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.2870 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -1.4680 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -2.4110 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -1.4330 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 -2.3640 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.3900 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.2900 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 0.4980 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 1.4480 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.2810 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 1.3480 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 1.0830 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 1.8970 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -0.2300 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1100 -0.4190 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -1.2870 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.0340 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -1.8790 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -2.9290 -0.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.6590 0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 2.8040 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 2.3130 -1.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -4.7 $$$$ Molecule881 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 4.2880 -0.0320 -0.1570 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9690 -1.0610 -0.3860 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8280 1.0880 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.1260 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -1.3890 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 -2.3050 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -1.4870 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.3220 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.9360 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 1.8370 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 1.0360 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.0250 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -0.4160 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.2700 0.2400 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -0.7370 0.7840 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.2420 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -1.4310 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.4760 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -2.0980 -2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -1.8810 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 1.2390 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 2.3290 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 2.3910 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 3.2490 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 2.2140 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -3.0720 1.1760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -4.31 $$$$ Molecule882 junmei 2D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.6810 -0.7440 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0170 -1.9540 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5920 0.1190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.9970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.6650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 1.7410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.6940 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1840 3.5890 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8990 3.0510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -1.9500 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6930 -3.1700 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2000 -1.6360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 13 1 M CHG 1 14 -1 M CHG 1 16 1 M CHG 1 17 -1 M END > -2.89 $$$$ Molecule883 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.7110 -0.2250 0.0020 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6260 0.6340 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.0370 -1.4370 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.1460 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -0.8260 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.8820 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.4410 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.9220 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.2250 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 1.8960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 2.9440 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.5140 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 2.2980 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.4970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.0920 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -2.3510 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -1.8290 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.44 $$$$ Molecule884 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.2040 -0.6640 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1460 0.1650 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4900 -1.8860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.2490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -1.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -2.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.7560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.6170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 1.5570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 2.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.9320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.77 $$$$ Molecule885 junmei 2D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.6040 0.8160 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7090 0.2200 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6090 2.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 0.1210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -1.3320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -1.9130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.0100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -3.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -1.8580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 0.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 2.1290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.68 $$$$ Molecule886 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.4140 -0.9450 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4420 -2.1990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.5080 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.2700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 1.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.9200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 1.7230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.9450 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4420 -2.1990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.3300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 14 1 M CHG 1 15 -1 M END > -2.29 $$$$ Molecule887 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.5630 0.2830 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4560 -0.5990 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9190 1.4870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.9420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 1.9930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -1.0400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -2.8030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -1.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -2.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 2.5190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.19 $$$$ Molecule888 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.3560 -0.3800 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7080 -1.5850 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2510 0.4990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.0370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -2.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.9550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 2.7170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 1.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 2.1220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -1.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -2.5340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.01 $$$$ Molecule889 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.9740 0.0000 -0.0030 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6190 -1.0770 -0.0030 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6190 1.0770 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -1.2160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -2.1730 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -1.2140 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.1530 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.0000 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.2140 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.1530 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 1.2160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 2.1730 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 0.0000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.8860 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 0.8860 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 0.0000 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.49 $$$$ Molecule890 junmei 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 4.6440 0.9430 0.2370 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4830 0.3790 0.9810 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9580 2.0420 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.8570 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -1.3880 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -1.4350 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -2.3730 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -0.7970 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.4370 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 0.9570 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.0190 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.9690 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -1.4050 -0.6810 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3720 -2.4900 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -1.0530 -1.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -1.3340 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.0730 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1050 -1.5750 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 0.3530 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 0.6090 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 1.3430 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.1710 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 2.7540 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 2.7080 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 3.7100 0.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 3.5560 -0.1180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -1.6200 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -1.1880 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -2.7020 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.3390 1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -1.6990 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.11 $$$$ Molecule891 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.3250 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9700 -1.0770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9700 1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6210 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.92 $$$$ Molecule892 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.0600 0.0430 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.7140 1.1140 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6950 -1.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -2.1140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.0860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 2.2280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 1.1530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -1.0820 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 -0.9530 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.8 $$$$ Molecule893 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7850 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4300 1.0770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4300 -1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.4300 1.0770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.4300 -1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 14 1 M CHG 1 15 -1 M END > -3.39 $$$$ Molecule894 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7630 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4080 -1.0770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4080 1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 -1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 2.1730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.37 $$$$ Molecule895 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.9980 -0.3720 0.0330 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7810 0.6080 0.0840 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4930 -1.5250 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.1900 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -1.2940 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.3090 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -1.1060 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.9880 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 0.1930 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 1.2940 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 2.2980 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.1100 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 1.9910 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 0.4600 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 1.4390 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -0.3880 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -1.6060 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 0.2330 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 0.7600 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.9370 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.5430 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.69 $$$$ Molecule896 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 -4.3310 0.6480 0.5010 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6140 1.0240 1.6650 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.1980 0.7920 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 0.1050 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -0.0580 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.2310 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -0.6130 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -0.7490 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.9910 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.8730 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.1980 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.3190 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -0.2330 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -1.5720 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -0.6720 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -1.0260 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -0.1260 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4230 -0.3920 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 1.1180 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 1.4570 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 2.4040 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.5600 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 0.8230 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 2.2380 0.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -2.5770 1.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -5.46 $$$$ Molecule897 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.1640 0.0000 -0.0710 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.8070 1.0770 -0.0120 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8060 -1.0770 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.0000 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 1.2170 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 2.1740 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 1.2150 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 2.1520 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.0010 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -1.2140 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -2.1510 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -1.2160 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -2.1730 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 0.0010 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.0010 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -0.8940 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.0010 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.8890 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.41 $$$$ Molecule898 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5400 -0.0590 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1850 -1.1360 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1850 1.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.2320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -2.2090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.0940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 2.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -0.74 $$$$ Molecule899 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 4.7270 0.2450 0.1680 N 0 3 0 0 0 0 0 0 0 0 0 0 5.3490 1.3200 0.3490 O 0 5 0 0 0 0 0 0 0 0 0 0 5.2820 -0.8270 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 0.2420 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -0.9720 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -1.9260 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -0.9710 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -1.9100 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 0.2410 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.4470 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 2.3780 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 1.4510 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 2.4040 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.2340 -2.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.3960 -0.8930 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.4360 -1.7250 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -0.8330 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.1240 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -2.4730 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -2.1010 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -3.0900 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -3.1260 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.7550 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -4.0870 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 1.7570 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 1.9960 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 2.9450 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 1.2120 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 2.1010 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.1300 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 2.4350 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 2.8240 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -4.66 $$$$ Molecule900 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 4.3660 0.0090 -0.0840 N 0 3 0 0 0 0 0 0 0 0 0 0 4.9580 -1.0650 -0.3480 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9830 1.0870 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 0.0060 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.2110 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -2.1670 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -1.2110 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -2.1500 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 0.0020 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.2140 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 2.1490 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.2190 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 2.1760 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -0.0040 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 0.0630 0.5840 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 0.0560 1.3160 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.4040 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 1.8180 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.7560 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.0700 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 1.9730 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.2040 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 -1.8630 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -1.1590 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -2.6360 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -2.3320 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.68 $$$$ Molecule901 junmei 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.2770 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9220 1.0770 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9220 -1.0770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.1740 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 0.0000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 2.1740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.8 $$$$ Molecule902 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.0190 -0.2130 -0.4430 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7430 -0.4240 -1.6490 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1310 0.3000 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.1020 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -0.1280 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 1.2400 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.2610 -0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 2.1630 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.1350 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.1040 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -1.9200 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -1.3010 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 -2.4360 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.2310 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.2970 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.28 $$$$ Molecule903 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -4.6680 -1.5000 0.1130 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9270 -2.4660 0.4090 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.8860 -1.7160 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 -0.2380 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.1850 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.5310 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 2.2150 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 1.8610 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 2.8520 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 0.7780 -0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.6440 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -1.4440 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -1.0850 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.1800 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 0.5730 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.4330 -0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 0.0760 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 1.1990 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 2.1130 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 1.4770 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.3540 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.7060 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.9100 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -1.5070 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 -2.3200 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 -1.2510 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -1.8670 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -0.1950 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 0.0000 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 0.6070 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 1.4140 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.81 $$$$ Molecule904 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0180 1.6110 -0.0550 N 0 3 0 0 0 0 0 0 0 0 0 0 1.2410 2.5490 -0.3470 O 0 5 0 0 0 0 0 0 0 0 0 0 3.2150 1.8850 0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 0.3260 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -0.1720 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -1.5140 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -1.8550 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.7660 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.7270 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -2.4970 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 -2.1740 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -2.5580 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -3.4820 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.5550 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.1330 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 1.3470 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 1.1270 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.3160 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 1.8200 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 1.8120 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 2.5310 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.26 $$$$ Molecule905 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.0320 0.5120 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.3260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3040 1.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -2.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.7900 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 0.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -0.1110 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.19 $$$$ Molecule906 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 4.8940 -0.5050 0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 5.8910 0.2560 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0660 -1.7470 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.7370 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 0.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.3910 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 2.2710 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 1.3580 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 2.2080 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.4280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -1.3910 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.3780 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.0840 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.2960 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -1.8500 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -1.8480 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -0.9720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 0.3940 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.8620 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 1.0480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 2.2690 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -1.7960 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.38 $$$$ Molecule907 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.0320 0.5130 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.3260 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3040 1.7360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 0.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.9320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 0.2320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -1.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -2.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.7900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.1030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 0.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -0.1110 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2.19 $$$$ Molecule908 junmei 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 4.2440 -0.0180 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6610 1.1640 0.0010 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0710 -0.9610 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.8800 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.2970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.4850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -2.4640 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -0.0150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 1.8810 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 1.8810 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 1.1040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 1.5230 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 1.5220 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -0.3440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -2.1510 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -3.22 $$$$ Molecule909 junmei 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 0.8850 0.0000 -0.1920 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5170 -1.0740 -0.0460 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5170 1.0740 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 0.0000 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.4480 -0.7380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 0.0000 1.7540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.4480 -0.7390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -2 $$$$ Molecule910 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.7000 -0.0590 -0.0840 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2780 0.5890 0.8220 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.2980 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 0.5260 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.5420 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.0420 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 0.5950 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 1.1540 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.1300 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.7860 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.6670 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -1.3140 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.3700 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -0.8 $$$$ Molecule911 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.3390 0.0000 0.1640 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.0780 -0.2360 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8410 1.0780 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 0.0000 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -0.8850 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 0.8850 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 0.0000 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.8900 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.8890 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0000 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -0.22 $$$$ Molecule912 junmei 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 0.7840 0.0000 0.1530 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4060 1.0770 -0.0090 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4060 -1.0770 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 0.0000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.8870 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 0.8870 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 0.0000 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > 0.26 $$$$ Molecule913 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.4670 0.2430 0.1120 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3900 -0.4730 0.5710 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7200 0.9680 -0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.1170 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -0.5510 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -1.1630 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.0470 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -1.4550 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.7540 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 1.1150 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 0.8210 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.8610 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 1.5520 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -0.62 $$$$ Molecule914 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.7370 0.1420 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7810 -0.5550 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8710 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -0.4160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.4290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.4720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 2.1380 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -0.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.7290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M END > -1.37 $$$$ Molecule915 junmei 3D 24 25 0 0 1 0 0 0 0 0 1 V2000 -3.5250 0.5940 0.5640 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7200 0.6170 0.9420 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9070 1.6790 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -0.5210 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -0.7320 -0.1150 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5320 -1.8090 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.2190 0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0410 0.1830 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.2210 1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -1.2540 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -1.8170 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -1.7300 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 0.2080 -0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7550 0.3060 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.8520 0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.7650 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 1.1280 -1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.0410 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.6850 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 0.1970 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.8290 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 0.6110 0.4160 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5710 1.1940 1.1760 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2050 -0.1340 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 22 1 M CHG 1 23 -1 M END > -2.63 $$$$ Molecule916 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.4660 2.7990 -0.0740 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0410 3.7550 0.4960 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2850 3.0340 -1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.6210 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.4570 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.4950 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 0.3270 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.2260 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 1.2180 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.8090 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -1.1590 -0.1160 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6020 -2.1760 -0.6820 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8640 -0.5130 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -0.7600 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -0.7960 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.6730 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.6550 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -1.5130 -0.1020 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2850 -1.3450 -0.5930 O 0 5 0 0 0 0 0 0 0 0 0 0 2.9210 -2.5340 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M CHG 1 1 1 M CHG 1 2 -1 M CHG 1 11 1 M CHG 1 12 -1 M CHG 1 18 1 M CHG 1 19 -1 M END > -2.22 $$$$ Molecule917 junmei 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 -0.1040 1.6660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.4000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -0.6480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 0.7450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 0.8630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 1.8320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 -0.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -1.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -2.4530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -1.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -2.6640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 1.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 3.0060 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 0.2040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 1.3070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 2.3230 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 1.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 1.9540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 -0.3510 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 -2.3030 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -1.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -4.61 $$$$ Molecule918 junmei 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 -0.4090 -0.7350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 1.5740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 1.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 0.7310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -0.5710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -2.6870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -1.4980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -2.3540 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.0580 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 0.9180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 1.9100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 2.9740 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 0.1610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.2800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 2.2880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 1.1040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 1.9660 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -0.1890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -0.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -1.3080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -2.3030 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -1.1360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -2.0200 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > -4.61 $$$$ Molecule919 junmei 3D 13 14 0 0 0 0 0 0 0 0 1 V2000 -2.0440 1.0530 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 0.7030 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 1.4090 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 2.4890 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.6570 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.1520 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.7080 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -1.2650 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -1.3870 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -2.4650 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -0.6980 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -1.0110 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 0.0700 0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 M END > -2.16 $$$$ Molecule920 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.1840 -1.7580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -1.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.1130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.0950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 0.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 1.3630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.5270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.6220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -1.4000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.7230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 2.1380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 M END > -2.38 $$$$ Molecule921 junmei 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 0.5360 -1.4870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -2.4140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.4150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 1.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 1.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.5890 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.5890 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -0.3030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 M END > 0.59 $$$$ Molecule922 junmei 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 -2.9870 2.0760 1.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 1.1750 -0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5060 1.7940 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.4130 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0560 0.2730 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.1420 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 2.1760 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.1450 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 0.4900 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4150 0.7870 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.9530 -0.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7310 0.2550 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 -0.9970 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -1.5450 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -0.9630 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 -1.3930 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1690 0.1840 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1320 0.6100 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 0.7940 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 1.6680 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 -2.5650 1.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -2.7460 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.7360 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -1.0350 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.7100 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -0.9760 -0.4830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5040 -1.6930 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -1.0760 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 0.2780 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 0.8930 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2630 0.4850 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -1.9120 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 -1.5180 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7820 -3.1690 -0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -3.5160 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 -3.7720 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -2.7010 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -0.8850 -1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -1.7740 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -3.0710 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -3.2330 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -2.9540 0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.6040 -2.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -0.3520 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 2.4920 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 2.8760 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 2.9510 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 2.8140 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 3.0890 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 2.6220 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.6540 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 3.7860 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 1.3360 2.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.8180 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 2.0440 3.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 0.6170 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 49 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 11 1 0 0 0 0 11 45 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 42 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 37 2 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -3.12 $$$$ Molecule923 junmei 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 -3.0400 -1.7000 -0.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -0.3260 0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9530 -0.4220 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.2470 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3750 0.3640 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -0.6590 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.6630 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -0.6960 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -0.1740 -0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0520 -0.4320 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -0.8520 0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4940 -0.3410 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 1.0130 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 1.5050 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 2.5310 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 0.6650 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 1.0510 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -0.6760 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7300 -1.3230 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -1.1750 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 -2.2080 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.8800 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.3390 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 2.1610 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 1.6310 0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4010 2.5540 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 1.9910 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 2.6650 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 0.6680 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 0.2750 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 0.2730 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 3.7410 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 1.5600 1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 2.4420 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 3.4880 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 3.5500 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 3.0750 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -0.4990 1.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 0.4530 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -2.3840 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -2.8780 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -2.7010 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -2.7320 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.6930 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -1.1890 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -1.2110 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -2.7220 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1610 -2.4580 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -2.0480 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -3.4880 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -2.4730 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 1 44 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 40 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 37 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > -1.42 $$$$ Molecule924 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 -3.2670 -1.7560 -1.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -1.1470 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5420 -1.9460 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.4700 -0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0630 -0.3840 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.2460 0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2350 -1.2670 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -0.6260 -0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5670 -1.0710 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.8890 0.9860 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7030 -0.2810 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 0.9720 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 1.6260 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 0.9490 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 1.4360 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1440 -0.3420 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 -0.8620 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -0.9410 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 -1.9180 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 2.9530 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 3.4720 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 1.5080 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 0.8770 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 1.6100 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.9450 0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4710 1.6790 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 1.1170 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -0.2370 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -0.8290 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -1.6030 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 1.9960 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 1.6360 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 3.2580 1.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 3.5810 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 3.8900 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 2.6440 -0.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.9150 1.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 1.8180 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 2.9720 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 3.2740 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 2.4670 -1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.2410 2.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.7050 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -2.3900 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -2.5690 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -2.7570 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -2.9660 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -2.5880 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -2.6110 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -0.7540 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -0.2570 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -1.2580 -3.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2760 -0.0080 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -2.8140 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -2.4020 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -3.5790 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -3.2890 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 54 1 0 0 0 0 1 50 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 48 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 10 1 0 0 0 0 10 44 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 41 2 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 36 2 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 49 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -3.14 $$$$ Molecule925 junmei 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 -2.7630 2.1520 0.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.8680 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2640 1.1010 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 0.2610 0.0540 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1770 0.2020 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.0580 -0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3070 0.9630 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 0.4990 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1150 0.6470 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.2430 0.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4280 1.8280 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 0.3890 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 -0.9880 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -1.7080 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -1.0390 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -1.5860 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1710 0.3260 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0440 0.8300 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 1.0310 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 2.0810 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -3.0720 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -3.5260 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -1.6130 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -1.0020 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -1.7690 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.1680 -0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1310 -1.9760 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -1.4480 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -0.1330 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 0.2950 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 0.0640 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -2.3560 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -2.4060 -1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 -3.1590 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -3.1210 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 -3.7990 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -3.0180 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.1800 -1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -2.0890 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -3.1000 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -3.1520 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -2.6380 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 2.2500 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 2.8860 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 1.7150 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 2.8890 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 2.4310 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 2.5240 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 3.0350 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 2.6350 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 4.0020 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 3.1970 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 1.9400 1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 1.4550 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 1.3400 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 2.9060 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 49 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 47 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 12 1 0 0 0 0 12 19 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 42 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 37 2 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 47 48 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -2.87 $$$$ Molecule926 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.9920 -2.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.4870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 2.1050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 3 0 0 0 0 M END > -2.38 $$$$ Molecule927 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 3.7690 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > -1 $$$$ Molecule928 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -2.6670 -0.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 0.6320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.2440 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.2440 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -0.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.1470 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -1.1470 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.1330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 0.28 $$$$ Molecule929 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 3.7700 -0.6380 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 0.0120 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.7480 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 1.3990 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 1.3600 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -0.1800 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -1.1450 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 0.2960 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 1.2600 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.6120 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -0.9140 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -0.0860 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -1.4980 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.96 $$$$ Molecule930 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 3.7700 0.6380 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.0130 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.7480 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.3980 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -1.3610 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.1800 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 1.1450 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.2950 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.2590 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.6120 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.9100 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.0880 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 1.5010 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.96 $$$$ Molecule931 junmei 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -2.1940 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -0.6920 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.0040 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -0.3120 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 M END > 0.26 $$$$ Molecule932 junmei 2D 7 6 0 0 0 0 0 0 0 0 1 V2000 -2.5810 -0.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.5070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 1.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > 0.15 $$$$ Molecule933 junmei 3D 59 61 0 0 1 0 0 0 0 0 1 V2000 5.9770 -3.4700 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 -2.6120 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.6430 -0.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3690 -1.3540 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -0.5080 0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.6070 -0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4130 0.6390 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 0.5310 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.5970 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2360 1.5740 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 2.9470 0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9250 2.9980 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 3.0980 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3390 3.1630 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 1.8810 0.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2470 1.8600 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 1.9570 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 1.9630 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 4.2730 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 4.3530 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 4.0090 -0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 3.9610 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 1.4310 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.4890 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 2.2430 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 0.1820 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 0.1080 0.6080 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1800 0.5030 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 0.8620 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 0.8800 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3250 1.2910 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 -0.5490 -0.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5750 -0.9360 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -1.4480 0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1870 -1.1230 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.3560 0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2230 -1.7880 -0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -2.0680 1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -1.6690 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 -2.7860 0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -3.0640 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 -0.5670 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1970 -0.2110 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 1.8170 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 2.7530 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 1.3670 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 2.1270 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6730 1.3590 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -2.2570 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.7400 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.6400 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -3.3760 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -3.7670 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -3.5070 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -4.0050 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -2.9810 -1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -3.0650 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -2.3610 -1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -1.9750 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 40 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 58 2 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 2 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > -0.77 $$$$ Molecule934 junmei 3D 49 51 0 0 1 0 0 0 0 0 1 V2000 0.0290 -4.0390 -0.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -2.8770 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -1.5600 0.1430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2690 -1.6250 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.9710 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.3000 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -2.1930 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.5780 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -0.9990 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 0.9590 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 0.1320 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 0.1060 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0150 -0.7180 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -0.0280 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 1.0400 2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3060 0.1030 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7930 -0.6410 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 1.0800 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4960 -0.1640 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 1.7150 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 1.9710 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.6370 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 1.1480 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 1.6820 -1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 2.0820 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 1.0160 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 2.5090 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.6970 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.3670 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -0.7300 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.4200 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 0.9350 -1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 1.5830 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 0.6080 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.9910 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -0.2110 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -0.4610 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 0.7520 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 0.2640 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 1.1540 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 2.2130 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 0.6740 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3290 1.3630 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 -0.7030 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6680 -1.0720 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6440 -1.6000 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7960 -2.6600 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -1.1210 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -1.8230 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 48 2 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > -6.03 $$$$ Molecule935 junmei 3D 40 39 0 0 0 0 0 0 0 0 1 V2000 -0.0010 0.0970 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.6600 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 0.1190 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.5490 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.1410 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 2.7570 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 2.3000 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 2.6360 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 2.3570 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 3.7240 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 2.1040 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 2.3340 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 2.5860 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.0270 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.8360 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.8820 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.7690 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.3240 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.6130 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 0.1610 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 1.3280 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 0.9300 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 2.2770 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 1.5680 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9730 2.2170 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 0.6200 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 2.0520 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.3410 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.7570 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -1.4420 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -2.1840 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -2.0340 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.8900 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -3.6840 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -4.2190 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -3.8730 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -4.2260 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -3.7790 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -5.3070 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -4.0060 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -3.12 $$$$ Molecule936 junmei 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 0.4880 0.3510 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -0.7720 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -1.4320 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.4010 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.6450 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -1.1040 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -1.9700 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -2.8820 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -3.4770 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -3.4880 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -2.5770 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 1.2990 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 2.0830 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.7970 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.9900 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 2.0770 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 3.0030 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 1.3370 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 0.3540 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 1.2450 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 1.9670 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 1.0820 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 1.9550 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 1.4160 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.2400 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.8940 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.5640 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.3390 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -1.0650 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.8370 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 0.4640 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.28 $$$$ Molecule937 junmei 3D 44 46 0 0 0 0 0 0 0 0 1 V2000 4.0440 -0.8420 0.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -1.4320 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -1.8730 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -2.2180 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.3710 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -0.0160 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.4600 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.9580 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.9250 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.2190 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -0.8440 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 -0.3940 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -1.0340 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 -0.7000 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6350 -2.1060 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -2.5870 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -2.5500 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.3710 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 -1.9190 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.2640 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.7290 1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 0.3380 2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 1.5240 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 1.3740 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 2.1290 2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.6240 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.0220 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.2150 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.8150 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 1.2100 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 3.2130 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 3.6700 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 4.0170 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 5.0910 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 3.4220 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 4.0490 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 -1.9130 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -1.5060 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -2.3190 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -2.7160 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -0.3120 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -1.0930 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 0.5240 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 0.0560 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 37 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 35 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -4.46 $$$$ Molecule938 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 3.9860 -0.7330 -0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -1.3460 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -2.1580 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.7580 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -0.3130 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 0.5440 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 0.0060 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.9160 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.8840 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -0.1950 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 1.2390 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 2.0040 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 3.4050 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 3.9920 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 4.0450 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 5.1220 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 3.2840 1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 3.7760 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 1.8820 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 1.3090 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 1.3760 -1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.0100 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 0.8210 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 1.8240 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -0.2680 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.8300 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -2.0160 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -2.4450 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 -2.6540 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 -3.5620 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -2.1030 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 -2.5880 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -0.9140 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.4930 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -1.7760 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 -1.3510 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -2.6040 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4920 -2.1510 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -0.2430 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5630 0.1430 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 0.5720 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -1.0520 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 35 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.4 $$$$ Molecule939 junmei 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 3.9310 -0.7650 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -1.3480 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.7390 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -2.1720 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -0.2970 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.0040 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 0.5680 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.8710 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.8410 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -0.1510 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -0.8370 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -0.7230 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -1.4390 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -1.3760 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 -2.2430 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4790 -2.7830 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7400 -2.3530 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -2.9750 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.6600 -1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.7600 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.0230 1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 1.3520 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.8590 2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 1.5260 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 2.0010 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.2960 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 2.0340 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.5370 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 3.4360 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 3.9840 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 4.1250 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 5.2050 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 3.4100 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 3.9560 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 -1.8220 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 -1.4190 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -2.1760 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -2.6610 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -0.3060 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 0.0590 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.1240 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 0.5180 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 1 35 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.4 $$$$ Molecule940 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 -1.4030 2.4270 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 1.3370 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.4790 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 1.6500 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 0.8990 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 0.8310 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 1.6540 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.3860 -1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -1.4560 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.3500 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -1.1380 -2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -1.8360 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -2.5570 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -2.8740 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -2.8600 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 -3.4080 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -2.4460 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -2.6770 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -1.7340 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -1.4170 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -1.4320 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -0.8790 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 -0.5690 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 -1.8230 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -2.0890 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -3.1090 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 -1.0470 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -1.2590 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 0.2720 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 1.0900 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 0.5140 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 1.5350 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 3.6570 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 3.9550 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 3.5020 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 4.4650 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 2.7160 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.0230 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 3.5130 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 1.8260 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 33 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -2.64 $$$$ Molecule941 junmei 3D 54 55 0 0 0 0 0 0 0 0 1 V2000 5.0290 -0.7400 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.1770 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 0.8660 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.2210 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -0.9810 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -0.7960 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -2.0460 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.6190 -0.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 -1.2630 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.5180 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 1.3280 -1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.7690 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 2.0820 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 2.2620 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 1.2030 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -0.0840 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.3120 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -1.3300 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -1.1750 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -0.7630 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.1170 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 -0.2540 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 -2.0090 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6580 -2.6690 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -2.5340 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4510 -1.6220 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7810 -0.9630 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5490 -1.0990 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3390 -2.8680 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2600 -3.3950 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0280 -3.5320 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3760 -2.5720 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 3.5520 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 3.6890 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 4.6660 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 5.6560 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 4.4860 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 5.3370 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 3.1990 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 3.0990 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 0.0510 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2190 0.1290 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0020 1.0620 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -0.6370 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -1.7130 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 -0.4290 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3680 -0.2460 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 -0.6270 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 0.4140 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -1.1950 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 -1.2350 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1380 -1.5130 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 -0.5000 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1080 -2.1300 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 48 1 0 0 0 0 1 41 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 39 1 0 0 0 0 13 14 2 0 0 0 0 14 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -3.7 $$$$ Molecule942 junmei 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 -2.3540 0.0190 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 1.0950 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.3650 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 1.9790 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.6490 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.3230 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.5760 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.6010 -1.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 1.8130 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.7840 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 0.9540 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 1.1200 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 1.8970 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 0.2660 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 0.4020 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 -0.7610 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -0.9270 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -1.7090 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.0720 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -0.2140 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9400 -1.5780 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -1.4570 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1330 -2.3150 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -0.3190 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.6850 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 0.5630 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -1.4570 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -1.0680 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -1.9170 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -2.2200 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 0.5490 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 1.3170 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 1.0050 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.5410 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -0.8110 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.4250 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 -0.1550 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 24 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -1.4 $$$$ Molecule943 junmei 3D 48 48 0 0 0 0 0 0 0 0 1 V2000 -5.1100 -0.3770 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 -0.3110 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.1990 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -0.2930 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 0.8960 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 0.9820 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 1.8130 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 0.7010 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.5780 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 2.6060 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.3370 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 2.2720 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 3.1880 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 2.0280 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 2.7550 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 0.8420 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -0.0820 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.9830 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 0.1590 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -0.5750 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 0.6230 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3370 -0.0810 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.5110 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -1.0370 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8090 -0.3490 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -0.9430 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 0.6010 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 -1.1080 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4160 -0.5160 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 -2.0590 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9520 -1.3770 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4780 -0.4330 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -1.9790 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4110 -1.9160 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 0.8160 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 1.7160 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 0.8440 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2960 0.9240 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5940 1.9730 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3590 0.5660 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9860 0.3860 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -1.6510 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9010 -1.6060 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 -2.4530 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9500 -2.0960 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8360 -1.8690 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0560 -3.1760 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8620 -1.6490 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 35 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > -3.84 $$$$ Molecule944 junmei 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -3.8340 0.1640 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.0830 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.5200 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 0.8730 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.9950 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -2.0300 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -0.7140 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.9570 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 0.0810 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.9930 -1.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 0.1410 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 1.2470 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 2.0680 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 1.3050 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 2.1610 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.2520 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -0.8400 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -1.6390 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -0.9010 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -1.7580 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 0.3270 0.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6210 -0.2710 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5120 0.2650 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 -1.3180 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 -0.2140 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2270 -0.7550 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7080 -0.6720 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3950 0.8240 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 1.1410 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 1.9590 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 0.6820 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 1.8360 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 2.7890 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 2.0370 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5420 1.2640 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 -1.1350 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 -1.5830 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -1.8170 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0420 -1.0480 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 -0.8090 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 -0.3220 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 -2.0260 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 29 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -2.71 $$$$ Molecule945 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -0.3850 -0.0570 -0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 1.1930 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.0040 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.8310 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.9570 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 1.3320 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 2.2450 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 3.1250 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 3.5870 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -1.2170 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -2.0730 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -1.0140 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.6120 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.8140 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.8080 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -2.7740 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -2.5860 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.1280 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -1.3440 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -2.2370 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.4160 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -2.3510 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -0.2720 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7600 -0.3270 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 0.9450 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.8270 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.0170 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 1.9660 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -0.73 $$$$ Molecule946 junmei 3D 48 48 0 0 0 0 0 0 0 0 1 V2000 -1.3320 -1.3320 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -2.6910 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 -3.4350 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -2.7140 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -3.1630 -1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -2.4860 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -4.1610 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -3.1970 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.4160 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.4260 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -1.9050 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -2.1860 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.7980 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -3.2480 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -2.0800 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -0.1800 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 1.0830 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 2.2540 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 3.2210 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 2.2000 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 3.1070 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.9770 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.2020 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -1.1200 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.9370 -1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 0.7010 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.2510 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 1.5060 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 0.6500 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 1.5990 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -0.1530 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.4000 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 -0.5490 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5980 1.2030 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 0.3480 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8360 0.1690 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 -0.4590 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5650 1.2960 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 1.2230 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 0.3520 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 2.3130 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 2.4390 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 2.2110 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 3.4730 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 1.5340 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 1.7150 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 0.4840 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 1.7580 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > -3.84 $$$$ Molecule947 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -0.6390 -0.0110 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -1.1900 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -2.0040 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -0.9720 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -1.6860 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -2.5900 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -1.9120 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -0.9270 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.2130 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.0040 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 1.9090 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 1.9040 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 1.2220 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.2230 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.7810 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -0.0460 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.2610 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -2.1820 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.2960 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -2.2310 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -0.1180 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -0.1460 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 1.0960 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 2.0050 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 1.1330 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 2.0830 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -3.03 $$$$ Molecule948 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -0.2530 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.5160 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.2380 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -1.5830 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -2.4290 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -1.5920 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -1.6870 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.0680 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -2.0350 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.0930 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.9020 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.7010 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -0.1010 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 -1.8280 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 1.3210 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 1.5190 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 1.3300 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 2.4850 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 2.5300 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 3.4200 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 2.3890 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.14 $$$$ Molecule949 junmei 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 2.1870 -0.3260 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 0.0430 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.7040 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.0870 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 1.4420 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 2.1340 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 1.8110 2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.4100 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -0.5740 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 -1.0140 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -1.2800 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.7010 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 0.9900 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 0.5010 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 1.5170 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -1.5980 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -2.3800 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.9190 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -1.4220 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -2.1280 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -0.4250 -0.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 0.2510 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.1010 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 -1.0800 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -0.6760 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 -1.4150 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 0.6870 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 0.9890 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 1.6550 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 2.7010 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 1.2660 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 2.3310 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.2680 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 2.1830 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 3.3270 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -2.5390 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -3.1300 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -2.9200 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.6600 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 36 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -1.76 $$$$ Molecule950 junmei 3D 41 42 0 0 1 0 0 0 0 0 1 V2000 -2.8320 0.0210 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 0.4830 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.1510 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 1.5020 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 0.4300 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1010 0.7530 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 -0.5900 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 1.0900 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -1.3630 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -1.9710 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.8060 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.4500 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -2.4860 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.1080 -2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.8380 -2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 0.8530 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 2.0180 0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 0.3470 0.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7420 -0.5510 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.0980 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -0.4710 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.2260 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -0.3820 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.6920 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -2.1640 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -2.4040 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -3.4170 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -1.8020 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -2.3740 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 0.3180 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -0.1390 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 1.6200 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 2.1560 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 2.2250 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 3.2250 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.5310 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 2.0200 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.3730 1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 0.9700 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 2.2860 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.6150 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 28 2 0 0 0 0 21 22 1 0 0 0 0 22 36 2 0 0 0 0 22 23 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.57 $$$$ Molecule951 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -0.8110 -0.2250 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -1.5870 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -1.5520 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -2.1260 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -2.1420 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.0540 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 1.2760 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 2.0140 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 1.5330 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 2.4730 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 0.5620 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 0.7590 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 -0.6710 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -1.4220 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.9260 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.8730 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.7100 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.8180 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 0.3840 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 1.2040 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -0.5240 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.2580 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.95 $$$$ Molecule952 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 1.5410 -1.3030 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -2.5690 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -3.3800 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -2.8030 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -2.5050 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -0.3780 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.7940 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -1.8350 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 0.1460 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -0.1800 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 1.5080 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 2.2300 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 1.9280 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.9720 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.9880 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 1.3260 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.1380 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -1.9820 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -0.1040 0.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.5410 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 0.1770 1.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 1.4990 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.7510 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.4140 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 2.3070 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.8950 2.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.6420 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -1.8790 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.9490 3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.2850 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.4530 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 -1.1090 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -0.3470 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -0.9180 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 0.4990 -1.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 0.5780 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 1.2460 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 1.9000 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 1.1420 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.7250 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > -3.35 $$$$ Molecule953 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -2.6320 0.4370 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 1.8270 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 2.4350 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 2.2470 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1070 1.8700 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -0.4320 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 0.1070 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.2810 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -0.7860 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 0.0740 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 -1.2360 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.6020 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -2.6070 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -0.6620 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 0.6510 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.3810 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.0180 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 2.0270 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -1.0440 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -0.3780 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -0.5040 -1.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 0.3910 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.4580 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 1.1460 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 1.8570 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 1.6900 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 0.4670 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -2.2030 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -2.7970 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -2.8840 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -1.6650 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 28 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.36 $$$$ Molecule954 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.2430 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.1880 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.6870 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 0.9260 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.8820 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -1.1880 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.9260 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -1.8820 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -1.6870 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -1.2130 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -2.1600 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -1.2120 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -2.1450 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 1.2120 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.1450 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.2130 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 2.1600 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.92 $$$$ Molecule955 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -3.7340 -0.2110 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -1.4980 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -2.0900 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -1.3550 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -2.0490 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.0310 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.8240 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 1.5960 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 1.6400 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.1700 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 -1.3340 -0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 -1.3160 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -0.0780 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.1110 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 1.0330 -0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 2.4780 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.6790 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 3.2460 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 2.5190 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.0420 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 0.8890 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -0.8500 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.1910 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -1.1440 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.6180 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -0.1450 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 0.8090 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.9550 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -0.2950 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -1.2500 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 -0.2590 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 0.5170 1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -2.4930 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -3.2660 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.24 $$$$ Molecule956 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -2.3180 2.0000 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 3.2010 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 3.1600 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 3.2480 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 4.1140 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 2.1850 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 3.2380 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 1.7790 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 1.6670 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.7640 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.6590 -0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -0.5770 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.7190 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.5400 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -0.2960 -0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -2.7270 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -2.3990 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.1900 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -3.4580 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -3.1140 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 -3.5620 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -3.7380 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -3.0880 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.7130 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.1950 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 0.9270 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.2770 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.5800 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.5560 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6040 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 -0.2490 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 1.2360 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 0.9760 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 1.2520 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 2.2310 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -1.95 $$$$ Molecule957 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -1.5320 -2.2010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -3.5460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 -3.6690 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -4.3280 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -3.6700 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -2.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -3.0820 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -1.5640 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -1.5600 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -1.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.1220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.1150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 2.4270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 3.6510 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 3.6680 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 4.5490 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 3.6700 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 2.5740 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 3.6210 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 2.1000 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 2.0980 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 -0.2260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.9720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 1.5710 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 1.5700 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 0.7070 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -1.5510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -1.4670 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -2.1070 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -2.1070 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.36 $$$$ Molecule958 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -0.1020 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.0240 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -0.1030 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.7420 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.1490 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 -1.1560 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -2.0790 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -1.0840 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 1.2510 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 1.2590 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 1.3370 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 2.1070 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 0.84 $$$$ Molecule959 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -4.0740 -0.4860 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 0.1260 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 -0.3430 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3400 1.1960 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.0300 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 -1.9650 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -2.3740 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -2.3310 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -2.3170 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 0.2710 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.2250 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -0.2970 0.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 0.3220 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -0.4740 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -1.5320 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 0.0860 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 1.4710 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.9270 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 2.2740 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 3.3340 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.7060 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 2.3640 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.6830 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -0.6860 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0810 -1.0280 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.3480 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -0.0860 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3400 -0.3340 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 -0.0230 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0500 0.3680 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 -1.3320 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.34 $$$$ Molecule960 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -4.0540 0.5230 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -0.1780 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -0.2950 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -1.1600 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 0.4090 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 1.9560 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8560 2.4680 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 2.4410 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 2.0550 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -0.2290 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 -1.1950 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.3600 -0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.2530 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 0.5660 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 1.6370 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 0.0110 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.3860 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.8330 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -2.2130 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -3.2840 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -1.6530 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -2.3300 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.8070 -1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 0.7420 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 1.1390 -1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 0.2760 0.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -0.0280 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 0.1810 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 1.1710 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 -0.2310 2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -0.4750 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.34 $$$$ Molecule961 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.3800 -0.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -1.4000 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -1.0850 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -2.2070 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.7760 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 1.0590 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.0330 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.6520 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.5440 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.5130 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.6470 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 0.6910 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.3470 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 1.3440 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 1.2460 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 1.11 $$$$ Molecule962 junmei 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 -1.1260 -2.3750 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.0830 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -2.2390 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -2.7340 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -1.0570 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -3.6100 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -4.2970 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -4.1210 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -3.3730 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -1.5680 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -1.8330 1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -0.2850 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -0.5100 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 0.8520 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.9470 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.2210 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 2.0090 1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 2.0770 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.9840 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 3.7990 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 2.8990 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 3.6510 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 1.8380 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.7850 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 0.1650 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 0.8030 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 0.9720 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 1.2140 1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.7040 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.9870 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 1.3040 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.3440 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 0.1650 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -0.0680 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.5660 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > -2.98 $$$$ Molecule963 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 1.1900 -0.1780 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.9290 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -1.6500 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 -1.4570 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 -0.2600 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.2100 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.3250 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.4930 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.8830 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.8210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.1780 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -0.9290 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -1.4570 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -0.2600 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -1.6500 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 1.2100 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 1.3250 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.4930 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 1.8830 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 0.94 $$$$ Molecule964 junmei 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 5.7260 0.7500 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 2.1600 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 2.5490 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 2.2690 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 2.7560 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1440 0.4010 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7710 1.2800 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 -0.0560 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3550 -0.3030 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 -0.2000 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -1.3830 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 0.1800 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 1.1770 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.5820 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.0910 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.1540 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -0.6030 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -1.9950 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -2.5540 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -2.6690 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 -3.7320 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.9650 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -2.5150 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 0.0500 -0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.0630 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.4740 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 0.3000 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 0.6340 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 0.2610 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 1.1860 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 0.8270 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6780 2.1940 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0330 1.2240 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8620 0.7620 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 1.7830 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 0.1230 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 0.7470 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -1.1770 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3220 -1.2020 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 -1.8320 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -1.5520 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -2.93 $$$$ Molecule965 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -4.1950 0.0380 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 -0.8120 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 -1.5360 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -0.2280 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4890 -1.3460 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 1.4720 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 1.7000 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 2.0040 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 1.8320 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -0.4950 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 -1.7090 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 0.3570 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 1.3380 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 0.0820 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -1.1930 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -2.0310 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -1.3950 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -2.3780 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.3260 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 0.9530 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.7890 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.1550 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 2.1430 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.5460 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.6020 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.2490 1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -0.8350 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 -0.5190 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.8100 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.2410 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5850 -0.0310 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0780 0.0030 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 1.3130 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.54 $$$$ Molecule966 junmei 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 -5.0620 -0.6650 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -0.1850 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -0.3960 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3830 -0.6720 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6440 0.8910 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9870 -1.5500 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9870 -1.5080 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 -2.5750 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0650 -1.2580 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -0.3290 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.7730 1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.5520 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 0.9810 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 0.9740 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 0.3640 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.4930 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 0.8450 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.3860 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.9070 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 2.5170 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 3.3490 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 2.0410 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 2.5110 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 2.4130 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.4120 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.8360 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.1590 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -0.1630 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -0.6040 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -0.5830 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 0.0380 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -0.2510 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 1.0360 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.5070 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -1.5280 -0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 -2.7900 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 -2.9860 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -3.5610 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 -2.8510 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -4.16 $$$$ Molecule967 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.4650 0.0050 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 1.4290 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 1.7470 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 1.6490 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 2.0030 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.8390 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 -0.2440 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -1.4170 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -1.5220 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.5260 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.7330 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.3220 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.3050 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 0.0420 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.1240 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 2.1230 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.9190 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 1.7550 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -0.3710 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.5310 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.4520 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -2.4420 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.2480 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.0980 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -1.6 $$$$ Molecule968 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 3.2260 0.0160 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 0.6890 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.8990 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.6270 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 0.0700 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.0660 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -1.1280 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 -0.8980 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -2.0140 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 0.3910 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 1.3180 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.2590 -1.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 0.2310 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 1.4590 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 2.0870 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.9690 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 1.1030 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 1.3630 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 1.3190 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.3910 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -0.6410 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -1.6910 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.4190 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -0.8440 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -1.9090 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.3010 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.6710 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.1970 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -1.0150 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.9040 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -2.2620 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 3.0680 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -0.85 $$$$ Molecule969 junmei 3D 45 46 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4980 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.9890 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -2.2870 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -2.4220 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -2.4230 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.1950 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.1690 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.4680 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.0660 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -0.8230 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.3260 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -1.0090 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 1.0590 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.9480 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 3.0140 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 1.4590 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 2.1860 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6860 1.5880 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3150 0.9240 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0830 1.6450 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7040 2.5820 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -2.3240 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -2.6330 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 -2.8620 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -2.5830 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.1950 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1690 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.4680 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.0660 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.8230 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.3260 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -1.0090 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 1.0580 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1850 1.9480 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 3.0140 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.4590 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.1860 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6870 1.5880 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 2.5430 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 0.8820 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 1.7280 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -2.3230 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -2.5700 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4230 -2.8610 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -2.6450 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 42 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -5.47 $$$$ Molecule970 junmei 3D 45 46 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.4980 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9880 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -2.4240 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -2.4240 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.2810 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.1960 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 1.1700 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -0.4670 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.0670 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -0.8230 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -0.3260 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 -1.0100 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 1.0580 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 1.9490 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 3.0150 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 1.4600 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 2.1870 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6870 1.5870 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9800 1.6970 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3700 0.8950 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7520 2.5560 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -2.3240 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -2.5830 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -2.6330 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -2.8620 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.1960 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 1.1700 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.4670 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.0670 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -0.8230 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -0.3270 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -1.0090 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 1.0570 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 1.9470 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3610 3.0130 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.4590 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 2.1860 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6880 1.5870 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3730 0.8800 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9740 1.7260 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7570 2.5420 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -2.3230 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -2.5680 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4220 -2.8610 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -2.6450 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 22 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 36 2 0 0 0 0 29 30 1 0 0 0 0 30 42 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -5.47 $$$$ Molecule971 junmei 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 0.4070 -0.2290 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 1.2500 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9050 1.6910 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 1.6790 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.7680 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.2800 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 1.3430 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.8600 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 2.0180 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 2.2030 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.6180 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.8340 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 1.8240 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 3.5190 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.8790 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.1130 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -1.7010 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.8820 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -2.0570 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -2.5000 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.8520 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -2.1430 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 -1.2810 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.1430 2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -1.9670 3.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -1.1710 2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -0.2060 3.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.7510 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.2310 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.4960 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -0.7310 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.9570 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -2.1740 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.3360 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.8290 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 0.7290 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -0.5840 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.0650 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6680 -0.2870 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -0.5280 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 1.0160 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 28 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -1.6 $$$$ Molecule972 junmei 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 -2.0090 2.9550 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 3.7560 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 3.0920 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 1.7270 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 0.5710 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -0.7020 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -0.8090 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 0.3590 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.2450 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.0190 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -2.1550 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -3.1180 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -2.0550 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -2.9550 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.1490 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -2.1110 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -0.0310 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 -0.1330 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 1.2140 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 2.0690 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 1.3500 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 2.3140 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.6180 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 2.5260 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.8380 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -2.8120 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -1.7270 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -2.6040 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -0.4750 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 -0.3900 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 0.6710 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 1.6180 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 31 1 0 0 0 0 5 6 1 0 0 0 0 6 25 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > -6.2 $$$$ Molecule973 junmei 2D 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.6730 2.1000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.8330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 0.8050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 0.4020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.9780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -1.9390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -2.9940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -2.2720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -0.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 0.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.4490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 -0.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 0.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 2.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 5 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.92 $$$$ Molecule974 junmei 3D 25 27 0 0 0 0 0 0 0 0 1 V2000 -2.5720 -2.1410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -2.7980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 1.1260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -1.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -2.1780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 -1.2970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -2.3760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.6850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -1.2920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 0.7170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 1.1860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 1.5100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 2.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 3.0510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 1.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 24 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.22 $$$$ Molecule975 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -0.0010 1.5100 -0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 2.0120 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 2.0130 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1870 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.5080 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -1.8840 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -2.4220 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.5690 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -3.6250 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.8830 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -2.4200 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.5070 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2110 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.9010 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -0.5220 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.9770 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.4460 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 1.7490 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 0.2880 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.2090 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.5240 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.8980 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 0.9770 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 0.2900 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.7500 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 1.4460 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.35 $$$$ Molecule976 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.3850 -1.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.6130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.1890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.8330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 2.4430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.7580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -1.1090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.9380 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.9380 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.85 $$$$ Molecule977 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.3480 -2.1650 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.9800 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -2.2760 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.9570 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 0.2460 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 1.4800 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 2.4190 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.5230 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 2.4750 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.3320 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 0.3640 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -0.9020 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -1.8140 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 0.2620 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.7160 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 1.3990 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 1.3090 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.52 $$$$ Molecule978 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.6440 -1.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 1.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -1.2430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -2.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.3990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 2.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.9150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.42 $$$$ Molecule979 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7420 1.2520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 2.2620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 0.7730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -0.8600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -1.5740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -0.8870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -1.4390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.0460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -1.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -0.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.72 $$$$ Molecule980 junmei 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 4.4840 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 -0.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -1.9380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.1320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -2.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -0.5180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.8900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.5050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 2.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.7190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.3040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -2.3830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -1.4740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -2.5530 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -0.8570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -1.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 0.5450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 1.0170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 1.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 2.4100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 1.6680 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 21 1 0 0 0 0 11 12 2 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -5.17 $$$$ Molecule981 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5220 0.9790 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 0.5120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 1.9880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.2600 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.9110 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.9900 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.1580 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.2480 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -1.8330 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -1.8980 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -2.9780 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.1460 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 -1.6520 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 0.8600 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 1.0600 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 0.2350 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 1.8030 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.85 $$$$ Molecule982 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.7480 1.6450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 2.6250 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -2.0190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -1.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -2.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -0.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 0.5170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 1.7110 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.1380 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 -0.0060 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -1.1380 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.28 $$$$ Molecule983 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.8570 -0.0020 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 -0.6300 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 0.6250 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -0.8740 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -1.5490 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.8730 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -1.5470 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.0020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.8750 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.5500 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 0.8740 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 1.5470 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.0030 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 0.8500 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 1.5050 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.8490 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.5020 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.8480 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -1.5030 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.8470 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -1.5000 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.0020 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 0.6060 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -0.6120 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.7 $$$$ Molecule984 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -4.5600 -1.4890 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -1.7910 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 -1.7950 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.6820 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.2570 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -0.5770 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.5860 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.9030 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.0100 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 0.5800 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.8920 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.2630 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 -0.5880 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8870 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5340 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.5220 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.0090 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.5690 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.8720 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.2740 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -0.6070 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.6820 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -0.2470 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.5590 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.5960 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.9200 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -1.4870 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -1.8000 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -1.7810 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.3 $$$$ Molecule985 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.9580 0.0000 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.8740 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.8740 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 0.0000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 1.2180 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 2.1570 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 1.2170 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 2.1560 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 0.0000 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -1.2170 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -2.1560 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -1.2180 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -2.1570 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.0000 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.0010 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.8860 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -0.8870 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -1.21 $$$$ Molecule986 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 3.8680 -0.0960 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 0.6670 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.0280 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 0.1270 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 1.4210 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 2.2430 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 1.6540 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 2.6620 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.5950 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.7020 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.5460 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -0.9340 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -1.9320 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.8450 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 1.9900 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.2640 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 0.2000 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.9050 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -1.0980 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 -1.5920 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.8550 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.4520 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.63 $$$$ Molecule987 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.3940 0.1780 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.7100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 1.0380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.9840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.9370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.9490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.8880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 1.4830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 2.4480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.4460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 0.3270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 1.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.5410 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.7000 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.5410 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.61 $$$$ Molecule988 junmei 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 -8.1070 1.5250 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1150 2.5350 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9790 1.0150 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9410 0.8610 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7280 1.5700 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7290 2.6500 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 0.8760 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 1.4490 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 -0.5360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 -1.2400 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 -2.3200 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 -0.5440 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8590 -1.0960 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -1.2330 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -2.4650 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -0.5670 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.2190 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.8330 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -1.8510 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.1680 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 0.4460 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 0.4690 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.8410 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.4560 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -1.4770 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 0.2130 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.8270 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.8500 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -0.4590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.0740 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2180 -1.0960 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.5940 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 1.2080 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 1.2320 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -0.0780 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -0.6910 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 -0.7160 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7180 0.9720 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6440 1.5850 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6880 0.4730 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6320 1.6090 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -5.4 $$$$ Molecule989 junmei 3D 38 38 0 0 0 0 0 0 0 0 1 V2000 -7.5210 1.3730 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5630 2.3820 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3740 0.8330 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3330 0.7500 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1440 1.5000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 2.5800 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 0.8480 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.4530 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -0.5620 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -1.3070 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 -2.3880 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2730 -0.6540 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1820 -1.2380 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -1.2160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -2.4470 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -0.5120 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -1.1210 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.7420 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.7390 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -0.0330 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 0.5910 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 0.5870 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -1.2830 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -1.2790 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 0.4310 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.0550 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 1.0510 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -0.1960 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.8200 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -0.8150 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8420 0.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 1.5210 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 1.5150 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2390 0.2720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3700 -0.3420 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 -0.3480 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9890 1.0630 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.6 $$$$ Molecule990 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -6.8810 1.2710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9380 2.2790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7260 0.7180 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 0.6670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.5140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 0.8030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 1.4210 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 -0.6060 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -1.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -2.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -0.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5020 -1.3340 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -1.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -2.4710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -0.5200 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.7260 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -1.7250 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.6180 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.6170 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -1.2270 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -1.2260 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 0.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 1.1220 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 1.1220 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 -0.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 -0.7210 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5590 -0.7210 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 1.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 0.5530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 1.6230 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3760 1.6230 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.95 $$$$ Molecule991 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -6.2470 -0.5980 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9150 0.1210 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 -1.5600 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9620 -0.2780 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 1.0590 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2520 1.8340 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 1.3970 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 2.4330 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 0.3980 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.9430 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -1.7350 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.2780 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -2.3080 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.7350 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 1.9060 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 -0.2050 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.0170 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.8610 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 0.8890 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.1900 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.0130 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.7220 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 0.5090 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 1.4020 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 0.7160 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -0.6500 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.5590 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.8140 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 -0.3330 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -1.1630 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 -0.1860 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 0.5720 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.26 $$$$ Molecule992 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 -5.6590 0.9140 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 1.9140 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 0.2930 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 0.4120 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 1.2750 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 2.3460 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.7500 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 1.4400 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.6460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -1.5070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -2.5800 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -0.9790 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -1.6500 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -1.1740 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -2.3930 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -0.3630 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -0.8430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -1.4510 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -1.4440 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.3470 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.9580 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.9500 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.1380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -0.7480 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.7400 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 1.0510 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 0.6850 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1100 1.6560 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 1.6640 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.08 $$$$ Molecule993 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -5.0480 0.3060 -0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 1.2430 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 -0.4760 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 0.0990 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 1.1850 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 2.1910 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.9700 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 1.8260 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 -0.3360 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -1.4220 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 -2.4350 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -1.2050 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 -2.0450 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -0.5520 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -1.6940 0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.4690 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.3590 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.4470 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 1.2980 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.1350 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 0.9460 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 -0.8120 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.1060 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 -0.7070 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 -0.0520 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 1.0530 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.33 $$$$ Molecule994 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 4.4150 -0.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.3860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.3140 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.1220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -2.1600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.7950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -1.6000 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 1.5720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.6160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 2.0310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 2.0630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 0.7770 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 0.7770 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1590 -0.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -1.6870 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -1.6870 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -2.62 $$$$ Molecule995 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 3.8160 -0.1370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 0.6820 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 -1.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 1.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 2.1580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 2.4170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -1.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -1.8960 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -1.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -2.1290 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 0.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 1.5430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -0.6470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -0.0330 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -1.5650 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 -0.0310 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.59 $$$$ Molecule996 junmei 2D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.0440 -0.0300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.8970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.8510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -1.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -1.1660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 1.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 0.9350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > -0.4 $$$$ Molecule997 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7490 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.38 $$$$ Molecule998 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.5270 -0.0600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -0.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.0590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.2770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.2160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.1600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -0.0600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 0.8210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.8 $$$$ Molecule999 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.2660 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 0.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 1.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 2.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 2.1570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > -0.41 $$$$ Molecule1000 junmei 3D 94 97 0 0 1 0 0 0 0 0 1 V2000 -6.2070 -3.9790 1.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3610 -4.3100 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2120 -3.5990 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 -2.8940 0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3870 -3.3170 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -1.8200 0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3790 -2.2900 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5940 -0.6810 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5600 0.2820 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8630 -0.8020 -0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9570 -0.9740 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8450 -1.0700 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8090 -2.2550 0.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9330 -2.0120 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8130 -3.1850 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7100 -3.4060 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1830 0.2620 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1290 0.1550 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3840 0.3800 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2320 1.1540 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -0.6940 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -0.1540 -0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2190 -0.2850 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 1.3550 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.5060 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 1.7700 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 2.1390 -0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5590 2.0660 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 1.5670 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.1680 0.2270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1800 3.6470 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 3.7210 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 4.1450 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 4.3560 0.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4250 4.3680 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 3.6170 -0.7720 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9830 3.6630 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 4.2900 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 4.7990 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 4.3250 0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 4.7670 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 5.6910 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 5.6820 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.3880 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 1.3030 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.3810 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 2.0130 0.4760 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8360 2.9520 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 1.0710 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 0.1730 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.7910 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.7500 0.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2680 2.0990 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 2.6800 -0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 1.5380 -0.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3640 0.9630 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6850 1.9300 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 2.8640 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6950 1.1070 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5080 1.4850 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7120 -0.3000 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6030 -0.9620 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -2.3500 -0.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3090 -2.5510 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 -2.7170 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -3.7770 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -2.1330 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0890 -2.4250 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -2.1100 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -2.5540 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -2.3240 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -2.9960 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 -3.3800 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -2.8930 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 -3.2050 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -2.3160 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -2.1230 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -2.0130 -1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -2.1790 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -1.3870 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.2970 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -0.8740 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -0.9360 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 -3.2200 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9890 -3.0920 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -2.9520 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -4.2700 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7970 -0.8820 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 2.2670 1.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 1.4410 2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 2.0490 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 1.1180 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 -1.2930 2.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -2.0000 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 93 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 82 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 44 1 0 0 0 0 30 31 1 0 0 0 0 30 91 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 42 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 89 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 88 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 84 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 82 83 1 0 0 0 0 84 86 1 0 0 0 0 84 87 1 0 0 0 0 84 85 1 0 0 0 0 89 90 1 0 0 0 0 91 92 1 0 0 0 0 93 94 1 0 0 0 0 M END > -3.21 $$$$ Molecule1001 junmei 3D 94 97 0 0 1 0 0 0 0 0 1 V2000 0.4860 6.3810 -0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 6.5330 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 6.1260 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 5.2340 -0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3850 5.5120 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 4.0000 0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0160 4.1490 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 2.7080 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0140 2.2220 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 3.0100 -0.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 3.7760 -1.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7520 4.2580 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 4.8670 -1.8970 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2320 4.4980 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 5.9970 -2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 6.3370 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 2.8860 -3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 2.1510 -3.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 3.5010 -4.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 2.3690 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.8100 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.2780 1.5480 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0440 2.0990 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 0.2700 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.4970 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.7650 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -0.4420 1.2000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1650 -0.8270 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.5460 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -2.3610 0.5970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9790 -1.5250 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1230 -1.1030 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1.1700 -2.9430 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -3.1710 -3.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -1.8650 -3.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9330 -1.1020 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -1.8830 -2.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -2.7120 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.7980 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 0.0170 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -0.7790 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -1.8920 -1.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -1.9990 -1.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3630 -1.2340 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -1.8320 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -0.8440 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -2.5910 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7840 -1.9400 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6130 -1.9330 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8750 -2.0950 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7660 -2.2300 2.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -2.1430 3.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -2.8040 4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -1.2940 3.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -0.5950 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -1.3510 4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.8100 5.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.7990 4.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -0.8600 4.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.1460 2.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -0.2860 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 0.6250 2.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.7790 3.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2460 -3.3810 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 -3.5040 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 -3.4880 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -4.1610 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 0.2900 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 -4.3320 -2.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -4.1170 -3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -2.9430 1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -3.4400 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 3.8720 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 3.7420 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 93 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 82 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 44 1 0 0 0 0 30 31 1 0 0 0 0 30 91 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 42 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 2 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 89 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 88 2 0 0 0 0 61 62 1 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 63 84 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 2 0 0 0 0 74 75 1 0 0 0 0 74 76 1 0 0 0 0 76 77 1 0 0 0 0 76 78 2 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 80 81 1 0 0 0 0 80 82 2 0 0 0 0 82 83 1 0 0 0 0 84 86 1 0 0 0 0 84 87 1 0 0 0 0 84 85 1 0 0 0 0 89 90 1 0 0 0 0 91 92 1 0 0 0 0 93 94 1 0 0 0 0 M END > -3.21 $$$$ Molecule1002 junmei 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 -5.5860 -0.3670 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 -1.3180 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 0.4000 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 -0.1240 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -1.1780 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.9850 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.9740 0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -1.7330 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.4020 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 0.5940 0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.3500 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 1.4180 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 1.1560 -0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 2.6950 -0.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 2.9140 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 3.4390 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.0740 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.8310 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -1.6770 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -0.4630 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 -1.0570 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 0.6870 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.9700 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 1.4780 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 2.3720 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 1.1070 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.7290 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -2.7770 0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -2.6430 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -3.7030 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.4 $$$$ Molecule1003 junmei 3D 46 47 0 0 0 0 0 0 0 0 1 V2000 -6.3990 1.0630 1.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 0.4740 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8380 1.9610 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4230 0.6540 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -0.5490 0.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -0.9830 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -0.1690 -1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 1.0840 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 1.7350 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 1.4740 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -0.5920 -1.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 0.0350 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -1.6240 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.4370 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -1.5640 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -2.5530 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.4030 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -0.1470 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.9630 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 0.8360 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 1.7160 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.2070 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 2.5320 1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 2.5780 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 1.8090 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 3.5140 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -0.0070 0.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.1510 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 1.0410 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -0.7250 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 0.3000 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.2340 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 -0.5270 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 0.2350 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1860 1.3360 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 1.3220 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 2.2760 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1400 1.2640 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -2.5040 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -3.0260 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -3.8960 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -2.2910 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -3.3440 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -2.1820 0.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -2.5330 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -2.7380 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > -2.1 $$$$ Molecule1004 junmei 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 5.6130 0.7440 1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 0.1690 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 1.5860 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.3910 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -0.7380 1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.1150 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.3200 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 0.8530 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 1.4880 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 1.1890 -0.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.6810 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 -1.7410 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.1130 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -0.3500 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.3700 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -2.4030 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.0420 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 0.2650 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.2800 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.9860 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 1.7860 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 2.5820 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 3.1230 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 4.1560 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 3.1200 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 2.5710 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 0.5650 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 0.5590 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -0.4230 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.3110 2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 0.7960 3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.0430 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6940 -2.3360 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -1.4590 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -2.6970 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3820 -3.1200 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -2.2400 0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.5470 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -2.7840 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > -2.86 $$$$ Molecule1005 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.7840 -2.2290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -3.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -2.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 0.0800 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.1530 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 1.0800 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -1.2910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 0.7470 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.7840 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.7870 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 2.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 3.3000 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 2.6740 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 2.6000 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -1.28 $$$$ Molecule1006 junmei 3D 13 14 0 0 0 0 0 0 0 0 1 V2000 -1.6580 -1.6180 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -2.2300 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -1.5920 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.3190 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -0.1090 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.9150 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -0.1510 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.4660 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 1.1810 0.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 1.2230 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 2.2800 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 1.9120 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 0.8030 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 2 0 0 0 0 M END > -2.12 $$$$ Molecule1007 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5060 0.0070 0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.7300 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 0.7430 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.0070 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.8990 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.8720 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 -0.0030 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 1.2160 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 2.1540 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 1.2200 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 2.1570 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 0.0040 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.0070 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.2150 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -2.1490 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -1.2190 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -2.1590 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.53 $$$$ Molecule1008 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 3.7170 -0.0020 -0.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -0.7820 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 -0.0370 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.0030 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -0.8910 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 0.8870 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.0050 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.8760 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -0.8880 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -0.0040 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.2210 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -2.1600 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -1.2200 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -2.1560 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -0.0020 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 1.2150 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.1530 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 1.2140 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 2.1530 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 -0.0040 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 0.8770 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.12 $$$$ Molecule1009 junmei 3D 37 36 0 0 0 0 0 0 0 0 1 V2000 6.0270 1.5230 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 1.0510 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0270 2.2090 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 0.6190 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -0.2290 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0640 0.2640 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 1.3690 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 2.2660 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 1.6720 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.5360 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.1850 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 1.1940 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.6620 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.3100 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -1.3190 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.4980 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -2.3900 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -1.8080 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -0.7480 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.3740 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.0900 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -1.6880 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -2.1250 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -2.4930 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.9590 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.1470 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -1.6710 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.4090 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 -1.2100 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.3990 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 0.1200 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 -0.6780 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 0.4330 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 1.3100 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 2.4530 0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 1.1070 -1.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 1.9190 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 2 0 0 0 0 36 37 1 0 0 0 0 M END > -2.7 $$$$ Molecule1010 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 -3.8010 0.6950 -0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 1.0570 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 1.3650 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -0.3190 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -1.0990 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.1400 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -0.9560 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -1.4470 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -1.7250 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.0360 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 0.7340 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -0.5210 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.8520 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 1.4980 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.5020 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 0.0080 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.5600 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.6840 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -0.9760 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -1.7290 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -1.4870 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 -0.3300 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 0.1410 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2980 -1.1190 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 0.7020 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.2510 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 1.0410 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 1.5630 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.75 $$$$ Molecule1011 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 -3.4030 0.4260 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 1.1300 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 0.2030 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -0.7230 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.9580 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.5860 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.4260 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.3100 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.2420 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.7890 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 0.9020 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 1.6890 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 0.7070 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.6000 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 0.7210 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -0.5370 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.4670 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.4270 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.7120 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -1.6180 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.8420 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 0.4600 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 0.6250 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 1.3670 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 0.2280 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.85 $$$$ Molecule1012 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.9410 -0.5090 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -0.8630 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -1.2060 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.3670 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.1730 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -0.2030 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.9800 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 1.5790 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 1.6510 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -0.0490 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -0.6400 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 0.4900 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -1.0170 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -1.6530 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.6610 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.3370 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.2720 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -1.1180 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.5280 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -0.0640 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 0.8950 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.3840 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.1 $$$$ Molecule1013 junmei 3D 28 27 0 0 1 0 0 0 0 0 1 V2000 -2.7970 1.6220 -0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 1.8040 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 2.3980 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.3010 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.1560 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 1.1410 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 0.0520 0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6450 0.1040 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 0.0540 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.8050 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 0.9560 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 0.0040 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 0.8560 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.9180 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.0510 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -0.8000 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 0.9730 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 0.0000 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.9240 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.8530 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 0.0340 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.2690 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -2.0940 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -1.2960 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.5110 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -0.8270 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -2.5310 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -1.3840 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -1.71 $$$$ Molecule1014 junmei 3D 21 21 0 0 1 0 0 0 0 0 1 V2000 -3.4140 0.1990 -0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 1.0720 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 0.1120 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.0250 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 0.6880 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -1.0380 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.1690 0.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 1.1630 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -0.7700 1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -0.6060 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 0.0440 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.1800 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 2.1460 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.0650 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 1.9380 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -0.1830 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -0.2710 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -1.3180 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -2.2780 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -1.2050 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -2.0810 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > -0.48 $$$$ Molecule1015 junmei 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 -2.2770 -1.4890 0.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.3150 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -1.3730 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -0.4750 -0.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3540 -0.6250 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.6540 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 0.0470 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.6600 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -0.4350 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 0.8460 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 1.6780 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 1.0540 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 0.0060 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -1.2840 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -2.1080 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.5080 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -2.5000 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 0.1930 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 1.0960 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 2.3130 -0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 2.3810 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 0.9310 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 1.1760 1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.9290 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 2.7730 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 M END > -1.6 $$$$ Molecule1016 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -3.4030 -0.9880 -0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -1.9080 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -0.7200 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -0.4720 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7900 -0.8120 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.0230 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -2.1130 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -0.7370 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 -0.5490 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.1440 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -1.9550 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -0.6810 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -1.1420 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.3820 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.9830 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 1.8030 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 0.5200 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 0.9930 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 0.8310 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 1.5590 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.0560 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 1.6680 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.7480 -1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.7010 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 M END > -2.57 $$$$ Molecule1017 junmei 3D 23 23 0 0 1 0 0 0 0 0 1 V2000 -3.1190 -1.1480 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -2.0590 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.8410 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 -0.5540 -0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5670 -0.9360 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -0.9640 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -2.0530 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.6360 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.4080 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -1.0140 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -1.8910 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.4780 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -0.9470 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.6690 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 1.0810 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.2820 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 2.1660 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.7460 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 1.2280 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.9650 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 1.6070 0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 1.6170 -1.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 2.5680 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > -1.23 $$$$ Molecule1018 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -2.0320 -1.5710 0.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -1.3480 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -1.5480 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.5090 -0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2840 -0.7340 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -0.4910 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.4820 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.2560 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 0.5340 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.3080 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.5350 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.5200 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 1.4300 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.5110 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.2360 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.5650 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 0.8270 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 1.3290 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 1.4690 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 2.2990 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > -0.55 $$$$ Molecule1019 junmei 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 -0.4010 -2.0450 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.2740 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -2.1320 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -0.6170 0.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0570 -0.4870 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.1750 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -0.2880 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -0.8080 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 1.2810 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.5350 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 1.9510 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 1.4100 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.1910 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.2330 -1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.8740 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 1.3500 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 0.31 $$$$ Molecule1020 junmei 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 -0.3920 -1.0340 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 -1.6350 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.1290 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 0.3180 -0.5170 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3580 1.0510 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 0.5400 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 1.5160 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.2210 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 0.5190 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 1.5540 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.6550 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -1.4810 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.7160 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 0.4870 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.3550 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -0.3290 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -0.1390 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > -0.74 $$$$ Molecule1021 junmei 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 1.9670 0.8620 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.4430 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 0.5870 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.3590 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5290 0.8100 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 0.7700 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.3020 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.8530 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 0.3820 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 1.1240 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.7890 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -0.9370 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.1640 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -1.5440 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 -1.4220 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -1.6370 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1.08 $$$$ Molecule1022 junmei 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 0.0240 -1.8190 0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -2.0460 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.7960 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -0.4460 0.6580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3250 -0.4570 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.5210 0.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5770 1.5120 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 0.1140 0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 0.0850 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.6350 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.3490 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9910 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -0.3290 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.0090 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -0.4720 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.9660 0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.1860 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > -0.09 $$$$ Molecule1023 junmei 2D 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.4770 -0.8080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.8110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 -0.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -0.4870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 -0.0270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 1.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 1.7140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -0.31 $$$$ Molecule1024 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 1.9960 -1.0580 -1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -0.1570 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -1.6350 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -1.4950 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 -2.6070 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -0.7090 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 0.7090 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.3760 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 2.4440 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 0.6830 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 1.2100 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.6830 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 -1.2100 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.3760 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -2.4440 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.4950 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.6070 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.0580 1.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 0.1580 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 1.6360 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.92 $$$$ Molecule1025 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5500 0.6060 -0.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 1.4250 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 0.5220 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -0.3850 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.3980 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.3070 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 0.9270 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.9440 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 1.8850 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -0.2550 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.2350 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -1.4820 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -2.4080 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -1.5070 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.4690 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 2.1120 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 2.0250 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.76 $$$$ Molecule1026 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.6250 0.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 1.8080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 0.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -1.3110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 -1.4070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -2.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -1.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -2.3260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 1.9730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 1.9800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -0.96 $$$$ Molecule1027 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.4660 -1.0390 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -1.9400 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -0.9930 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.0960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.1770 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.0800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -1.1330 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -2.0900 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.1280 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.0210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 2.1760 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 1.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 2.2500 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.61 $$$$ Molecule1028 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.4330 -0.8730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -1.7620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -0.8460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 1.3530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 0.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -0.9480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.9620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 0.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 1.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 2.3970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.91 $$$$ Molecule1029 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.1740 -0.6730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -1.5790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 1.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.3060 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.3070 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 1.2190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 1.58 $$$$ Molecule1030 junmei 2D 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1350 1.0140 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 1.7000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 1.3370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -1.0940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.8710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.8420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 0.8200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -0.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 0.96 $$$$ Molecule1031 junmei 2D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.1450 0.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.2960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 0.1960 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 1.2060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.2970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 0.96 $$$$ Molecule1032 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.9930 0.7610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 0.6510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.8200 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -1.1570 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -1.6990 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.2180 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 1.7780 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 1.7770 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.7480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.8210 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -1.7000 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -1.1580 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.2190 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > 0.1 $$$$ Molecule1033 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -3.7560 -0.0020 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -0.0030 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 -0.0010 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 0.0000 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.0010 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.0000 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 0.0010 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 0.8900 -1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.8850 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 0.0010 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 1.2180 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.1570 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.2170 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.1520 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.0010 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -0.0010 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -1.2180 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -2.1530 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -1.2170 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -2.1560 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -0.35 $$$$ Molecule1034 junmei 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 -3.4510 -2.4330 -0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -2.8940 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 -2.9640 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -1.1210 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.5480 -0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.4110 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.9720 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -1.4210 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.7490 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 0.1060 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.5730 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.1410 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.3950 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -1.0770 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.7010 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -1.8660 0.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -2.1440 -1.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -2.6250 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.9970 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.1860 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.6900 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 0.7030 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.2560 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.8010 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 2.7680 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 3.2930 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 3.7830 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 4.0440 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.8080 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 0.7180 2.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.3970 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 1.2700 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -0.0730 2.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 30 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.67 $$$$ Molecule1035 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 3.5930 -0.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -0.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 1.3320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -0.1850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 0.7840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 1.4120 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 1.4120 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 1.1960 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 1.8210 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.7390 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 1.8230 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -0.7610 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -0.1520 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -1.2030 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -1.5640 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -0.7630 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -1.2040 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.1560 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -1.5670 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.8 $$$$ Molecule1036 junmei 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 -5.6270 0.9250 0.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 1.6240 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5310 0.5840 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 0.4490 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -0.3990 -1.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 0.9170 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 0.3610 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 1.0480 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 0.2760 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -1.0050 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -1.6700 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.8760 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.6960 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.8820 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -2.6610 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -0.9240 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.6550 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.2810 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.1010 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 0.5260 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -0.7760 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 0.8170 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 1.4820 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 1.4240 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 0.0360 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.6740 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.5070 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.9900 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.4190 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0280 1.5310 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.7030 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -3.3 $$$$ Molecule1037 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 -5.5310 0.0000 -0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 0.8560 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -0.7280 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -0.1670 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -1.1980 0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.8040 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 0.6630 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.2740 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.6580 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -0.2460 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 0.2020 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -1.2150 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -0.4990 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.2530 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -0.8940 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.7660 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 1.5160 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 1.1670 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.5070 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 0.0490 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 1.4710 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 -0.3830 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 0.0410 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -1.3880 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -0.4820 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -0.9090 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2240 -1.1230 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 0.5090 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.62 $$$$ Molecule1038 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 -4.5000 0.7140 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 1.5750 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 0.6910 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -0.3980 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -1.4520 -0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.3860 -0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.7750 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 1.1400 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 1.5530 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.4560 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 1.3860 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.0580 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.5590 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.4590 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -0.1380 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -0.9720 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -1.3600 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -1.7690 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 0.1850 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 0.6160 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 0.9550 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.3140 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.5210 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 -1.0710 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -0.7440 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.92 $$$$ Molecule1039 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -4.3670 0.3150 0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1270 -0.3470 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 1.2670 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -0.0700 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -1.2230 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 0.8190 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.4790 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 1.4130 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -0.1070 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.2860 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -1.1820 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 0.3450 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.7320 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -1.3340 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.3520 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.4480 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 1.0880 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.0320 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.0540 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7970 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 -0.6220 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.6920 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.47 $$$$ Molecule1040 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.3120 0.6280 -0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 0.5800 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 1.4970 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 -0.4610 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -1.5240 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.4160 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 0.7580 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.5450 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 1.0980 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 0.4750 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 0.1190 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.4050 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.5690 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -0.2180 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -1.5120 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -0.8070 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 0.1220 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -1.1690 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -1.5520 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.66 $$$$ Molecule1041 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.4470 -0.3810 0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -1.3620 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 0.2420 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 0.0940 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.2840 -0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -0.7440 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -0.3220 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 0.3280 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 -1.2090 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 0.3900 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.6320 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 1.3130 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.2650 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 0.85 $$$$ Molecule1042 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -2.9260 0.9910 -0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 1.2160 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 1.6770 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -0.2170 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -1.0610 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -0.5290 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.3700 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.2580 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 0.6620 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.2990 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.6170 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 0.7050 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 1.5660 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.2360 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.0420 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 -1.5250 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -1.9750 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -2.2660 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.2320 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.3 $$$$ Molecule1043 junmei 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 4.4090 -0.8420 -2.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 -1.2820 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -0.4980 -2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.7150 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -1.1250 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.1360 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.0340 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 0.6420 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -0.9390 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.7290 1.4180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5000 0.8220 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.0240 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.9420 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.0740 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -0.0990 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -1.0920 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 0.5430 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.1670 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.2530 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.4750 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -0.1670 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -1.6030 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -2.1570 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -2.0040 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -2.8640 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -1.2820 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -1.5870 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 1.3320 -1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 2.4640 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 2.3470 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.6380 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.3380 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -0.99 $$$$ Molecule1044 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 -1.1090 0.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.4340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -1.1260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -1.0710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -0.3840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.2370 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.2370 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > 0.97 $$$$ Molecule1045 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -0.5500 0.4990 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 1.4420 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.0360 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.5100 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.1010 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -0.8680 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -1.2020 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.3900 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -2.1100 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.9530 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -1.3100 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 0.7080 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 0.3600 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2540 0.4150 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3360 1.7970 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 1.5340 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.2740 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.5780 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.5180 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.2920 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.3160 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -0.4630 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 -0.0360 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.8250 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 -2.4110 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -2.4230 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -3.4670 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -1.6550 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -2.1210 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 1.6620 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 2.2210 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 2.3660 -1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 3.2610 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 M END > -3.78 $$$$ Molecule1046 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.9480 0.5830 0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.5190 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.2290 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.1110 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -1.3870 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -2.4100 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -0.3380 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -0.5550 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.9930 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.8020 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.2740 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 2.3020 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.1410 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -1.8600 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.0880 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -1.0850 -0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 0.4660 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 1.4880 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.1480 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 0.4650 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.24 $$$$ Molecule1047 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 1.6510 0.8600 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 1.8570 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 0.2530 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 1.0880 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 2.1580 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 0.5400 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.8500 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -1.2800 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -1.6850 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -2.7510 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.1360 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.7980 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 1.4490 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 1.7700 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 0.9210 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 2.3260 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 0.3450 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 1.0570 -0.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -1.0330 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.2780 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -1.7890 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 -1.0250 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.09 $$$$ Molecule1048 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 4.6760 -0.6210 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -1.5640 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 0.1620 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 -0.4670 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -1.5200 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.2550 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 1.6140 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 2.1720 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 2.2560 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 3.3060 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 1.5400 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 2.0890 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -0.3810 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.0810 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.9100 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.4350 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -1.2010 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -0.0980 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.9350 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 -1.8060 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 -0.6580 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3640 0.4650 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3970 0.6780 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3530 1.3200 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 2.1940 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 1.0500 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 1.7620 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1160 -1.5850 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2570 -2.3990 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 -1.9990 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0540 -1.0410 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 -0.3460 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 0.7170 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 -1.2740 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2810 -1.0900 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -0.9250 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 -1.9870 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5540 -0.2390 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 32 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.8 $$$$ Molecule1049 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 3.1080 -0.6970 0.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -0.9310 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -0.8920 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 -1.5010 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.8060 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.7200 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -1.3680 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.5760 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -0.7360 -2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.4390 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -0.4840 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.0420 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.3340 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.9300 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 -2.7600 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -0.5790 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 0.0240 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 0.0730 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 -0.6020 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 -1.6760 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5540 0.1260 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4920 -0.3960 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5300 1.5300 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4500 2.0870 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 2.2080 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 3.2880 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 1.4810 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 2.0150 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.2630 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 -0.0560 -1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -0.1040 1.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 0.4980 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0410 0.0140 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.3650 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 2.0000 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4010 2.4410 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8200 2.1810 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 2.4740 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 29 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.63 $$$$ Molecule1050 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.8300 -0.7950 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.7620 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -0.5730 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.6880 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.5420 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.8460 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 1.8280 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -0.2630 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.5320 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -2.3990 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -1.6860 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -2.6690 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.1230 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -0.9050 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.9710 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 0.0810 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -0.3380 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 1.5110 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 1.8160 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.1900 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 1.5730 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.58 $$$$ Molecule1051 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.5010 0.5160 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 1.5050 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 0.1960 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.1260 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -1.9820 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -1.3660 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -2.3820 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.2920 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 1.0260 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 1.8580 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 1.2660 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 2.2840 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -0.5240 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -1.4720 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 0.2490 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -0.2880 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -1.5100 0.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 0.3870 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 0.9240 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 -0.3590 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 1.0910 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.98 $$$$ Molecule1052 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -2.8890 -0.9240 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.8900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -0.7170 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.7940 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -2.7360 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -1.6530 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -2.4840 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.4310 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.6220 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 1.5410 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 0.4780 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.2780 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.3050 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 0.2080 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 1.1850 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -0.4770 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 0.3680 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.6000 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 0.7610 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.0600 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.0210 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -0.4610 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 1.4740 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 1.6480 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 1.8690 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 2.0000 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.37 $$$$ Molecule1053 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.8910 0.5640 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 1.5340 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 0.3200 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.4390 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 2.4360 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 1.2770 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 2.1460 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -0.0120 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -1.1340 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -2.1270 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -0.9740 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -1.8690 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 -0.1700 -0.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.2810 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -1.1470 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 0.6210 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -0.4590 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.4020 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -0.5460 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -1.3630 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.2910 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -1.4900 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 0.2410 0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 1.2280 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0160 -0.3450 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 21 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.17 $$$$ Molecule1054 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -2.1650 -0.9650 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -1.9470 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -0.6850 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.5660 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.3580 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.7840 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 1.7460 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.2500 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -1.5220 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -2.3360 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.7380 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -2.7180 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.0500 0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 0.4020 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.3430 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 0.5680 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.3450 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 -0.1230 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -0.6110 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 1.3600 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 1.6770 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.9530 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 1.5330 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 18 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.3 $$$$ Molecule1055 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.4930 0.8670 0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 1.8540 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 0.5570 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.7220 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -1.5170 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.9690 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -1.9530 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0600 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.3600 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 2.1750 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 1.6040 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 2.6050 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.1760 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -0.0180 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.0310 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.0720 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -0.0530 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.7150 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 1.0450 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.0530 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 0.5560 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 -1.4120 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -2.0510 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -1.6860 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -1.5670 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 20 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.91 $$$$ Molecule1056 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.3340 0.2910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 1.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 0.0260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.2950 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -2.1420 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -2.5430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 0.8690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 1.7040 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.1050 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 2.1210 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 -0.6800 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 0.1240 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 0.5210 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4870 0.3430 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 1.1440 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 1.1430 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 15 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.03 $$$$ Molecule1057 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -0.5620 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -1.1920 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 -2.1700 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -0.5500 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 -1.0290 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 0.7120 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 1.2080 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 1.3160 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 2.2690 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.6700 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 1.1220 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.5620 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.6700 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.1220 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.3160 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 2.2690 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 0.7120 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 1.2080 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -0.5500 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -1.0290 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -1.1920 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -2.1700 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -3.51 $$$$ Molecule1058 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.7700 -0.5200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -1.4970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -2.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -1.0880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -1.9220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.4060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 2.3220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 1.9340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 0.3700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 1.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -0.0580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > -0.68 $$$$ Molecule1059 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 0.5500 -0.2330 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -1.1310 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -0.0590 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 1.0300 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 1.7800 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.1400 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 1.9790 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.1540 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 0.2400 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -0.9500 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 -1.7160 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 -1.0590 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -1.9140 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.6480 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 1.8350 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 0.1670 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.0250 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 0.5380 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 1.1950 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -0.8090 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 -1.1780 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -1.6770 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -2.7160 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -1.1930 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -1.8820 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 2.2960 -0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 2.4890 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.59 $$$$ Molecule1060 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.4320 -1.5340 0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -2.4320 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.6730 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.3850 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.5570 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 1.2150 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 2.0340 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 0.9690 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 1.6070 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.1190 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -0.3210 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.9450 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.7820 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.3760 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -2.3890 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -0.1120 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.1930 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 1.3650 0.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 1.8640 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 2.8070 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.9670 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.0620 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -0.6820 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -0.0620 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.4620 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -1.1350 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -3.3 $$$$ Molecule1061 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.8520 0.1690 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 1.0700 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.0450 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.0500 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.8480 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -1.1060 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 -1.9500 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -0.0610 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -0.1050 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.0480 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.8590 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 1.1030 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 1.9620 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -0.7630 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -1.9480 -0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.1950 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -0.9340 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.4480 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 0.9410 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 1.1600 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.2830 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 1.6550 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 2.7360 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 1.3290 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 1.2770 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.5070 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 1.8820 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.3860 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -2.4900 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -2.7360 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -3.0050 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.56 $$$$ Molecule1062 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -0.8650 1.3330 0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 2.3130 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.8060 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -0.3270 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.7970 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -0.8160 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -1.6950 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -0.1470 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.5230 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.0260 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 1.5570 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 1.5090 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 2.4140 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 0.7240 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 1.4460 0.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.7850 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.9620 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -1.3410 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -1.3300 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.2470 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -2.3820 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -0.7750 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.92 $$$$ Molecule1063 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.2300 0.9800 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 1.9770 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 0.5610 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -0.7730 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.5330 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.1290 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -2.1540 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -0.1520 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -0.4280 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 1.1870 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.9440 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.5420 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.5760 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.2700 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 0.8500 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -1.1680 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 -1.3470 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -1.8660 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -1.3350 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.33 $$$$ Molecule1064 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -1.1920 -0.6680 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.6660 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 1.1030 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 1.9080 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 1.4440 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 2.4820 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 0.4390 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3090 0.7040 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 -0.9100 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -1.6860 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -1.2520 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -2.2950 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0480 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2500 -0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.6690 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -1.6670 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.2520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.1030 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 1.9070 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 1.4440 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 2.4820 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 0.4400 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 0.7040 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 -0.9100 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 -1.6850 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -1.2520 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -2.2950 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -3.15 $$$$ Molecule1065 junmei 3D 38 40 0 0 1 0 0 0 0 0 1 V2000 1.6640 0.5130 0.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 1.3990 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.3320 0.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3630 -0.1230 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.4950 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0190 -1.3390 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.8940 0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5820 -1.3090 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 0.4350 0.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7060 0.7440 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.4130 0.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1410 2.3260 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 0.5770 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 0.2160 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 1.0950 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.6730 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 2.4810 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.9350 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 0.2180 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 1.0850 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 0.0150 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -1.0310 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7880 -1.5760 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -0.7650 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -1.8660 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -2.5280 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.4640 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -0.4260 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -1.5140 0.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.1600 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -1.1520 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.9650 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 -0.7220 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -1.5550 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 1.1090 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 1.1140 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2820 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 1.9240 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 28 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 30 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -3.01 $$$$ Molecule1066 junmei 3D 36 36 0 0 0 0 0 0 0 0 1 V2000 -1.2170 -0.1390 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -0.5270 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.0510 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.3460 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -0.7450 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -0.0810 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.2490 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -1.8400 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 -2.2290 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -2.6520 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -1.4290 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -2.2400 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.3760 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -0.1340 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.2540 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -0.0190 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 1.1410 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 0.9390 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 1.8190 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 1.9010 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 2.9610 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.7970 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.5500 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 1.9720 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 2.0570 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.1680 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 0.6430 -1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -0.0560 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 0.2780 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 0.2120 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 1.2990 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -0.4090 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -0.6490 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -0.8220 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -1.6100 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.0190 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.36 $$$$ Molecule1067 junmei 3D 37 38 0 0 1 0 0 0 0 0 1 V2000 -0.6440 0.7740 -0.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 1.4750 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 0.4930 -0.6360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9800 0.0270 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.1440 0.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7600 1.5360 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.2170 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -0.0930 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.3450 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -1.6020 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 -1.6560 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -2.4300 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -1.8420 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -2.1970 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -2.6180 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -0.4970 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -0.6350 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.3140 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.2220 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 2.5580 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 1.8350 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 3.0700 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 0.1730 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -0.6920 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5580 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.1930 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.1940 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 0.6310 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.2170 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 0.3020 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1970 0.6350 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -0.4580 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5770 -0.7140 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -0.8780 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -1.4500 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.5470 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -0.8540 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > -4.11 $$$$ Molecule1068 junmei 3D 83 85 0 0 1 0 0 0 0 0 1 V2000 -2.5000 -1.3670 -0.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -2.3400 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -0.5190 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5610 0.3660 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -0.1310 0.8470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9180 0.2110 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.3360 1.6470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1880 -0.9800 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -1.9790 0.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -2.8800 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -2.3650 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4250 -2.6560 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -1.1900 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -0.4330 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -1.5270 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -3.5540 -0.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -3.3290 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -3.7390 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -1.0610 1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -1.4800 0.6750 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1990 -2.5650 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -1.0370 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -1.4010 -1.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6070 -2.4850 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.7500 -0.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5770 0.3360 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 -1.1720 1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7420 -2.2460 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.8310 1.5540 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0400 0.2510 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -1.3170 2.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 -0.8940 3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -0.4800 1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -0.7580 2.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 -1.1590 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -2.1140 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -1.0090 -2.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -1.2860 -3.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -1.5450 -3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 0.4390 -2.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.8710 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 0.6170 -3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -2.2840 1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -2.9980 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.9050 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 2.1290 0.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2550 1.9990 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 2.6030 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 3.8090 0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9480 3.6480 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 4.9240 0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0240 5.1190 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 4.4860 0.0350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5450 4.3770 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 3.1410 0.7030 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7550 3.2570 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 2.6710 0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 2.5480 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 5.5000 0.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 6.2970 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 5.5990 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 6.1140 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 5.9320 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 4.1390 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 3.2480 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 4.4370 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 5.1590 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 5.9980 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -0.9240 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 0.2490 -0.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -1.9630 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6200 -2.6280 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 -1.3080 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 -0.8050 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 -2.7950 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -2.1630 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -3.1680 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -4.0210 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6280 -4.5910 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -4.6540 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3260 -3.6270 0.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 -3.1380 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8170 -4.4000 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 69 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 55 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 64 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 62 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 59 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 59 61 1 0 0 0 0 59 60 1 0 0 0 0 62 63 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 69 71 1 0 0 0 0 69 70 2 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 71 73 1 0 0 0 0 73 74 1 0 0 0 0 75 76 1 0 0 0 0 75 77 1 0 0 0 0 75 78 1 0 0 0 0 78 79 1 0 0 0 0 78 80 1 0 0 0 0 78 81 1 0 0 0 0 81 83 1 0 0 0 0 81 82 1 0 0 0 0 M END > -0.5 $$$$ Molecule1069 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -1.8220 1.0280 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.0370 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 0.4310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.4150 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.1790 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -0.7390 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.3020 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -0.4140 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -1.3020 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -0.7380 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.1800 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 1.5640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 1.1580 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 2.1850 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 2.1860 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 0.3940 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 1.1690 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.5350 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.8060 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -1.5710 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.9520 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -2.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -3.5850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -3.3360 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -4.6560 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -3.3350 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.2930 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 2.2960 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 0.7590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.1420 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 0.1470 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 1.8870 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 1.4610 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 2.5020 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 2.5070 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.24 $$$$ Molecule1070 junmei 3D 38 38 0 0 1 0 0 0 0 0 1 V2000 -1.6120 -0.2750 0.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 0.1970 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 0.7180 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.6800 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 1.1780 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 2.5040 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 2.0890 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 0.0280 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -0.4520 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -0.7180 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 0.7700 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 1.5470 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 2.0600 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 2.2920 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 0.8960 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.1400 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -0.5440 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.7320 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 -2.1070 -0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5220 -2.7390 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.9550 -1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -3.5890 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -1.4240 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8290 -0.6600 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.5860 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.0090 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -0.0770 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -0.8380 1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.9040 2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.5080 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -2.0810 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 0.5820 1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 1.0980 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 0.8330 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8200 0.5700 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 0.6450 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 2.2050 -1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 2.4240 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 30 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 34 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > -1.22 $$$$ Molecule1071 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.6890 -0.0110 0.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.0330 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.0190 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 0.9210 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.8530 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 0.0070 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.2180 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 2.1610 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 1.2060 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.1370 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -0.0170 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -0.0260 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.2280 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 -2.1680 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.2170 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -2.1510 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.0100 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -0.0360 1.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 0.0190 -0.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.0400 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 0.0200 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.95 $$$$ Molecule1072 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 -0.0250 -0.7350 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -1.2490 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 0.0760 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 0.6920 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -0.6080 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 0.9660 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.7710 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 1.4270 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 0.2180 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.2260 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 0.9410 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.8740 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1180 -0.4510 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -1.2940 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 -1.6740 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 0.0960 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.7250 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -0.5730 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 0.9730 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.7720 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 1.4450 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 0.2110 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -0.2340 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.9270 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -0.8810 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -1.6740 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -0.4550 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -1.3110 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -1.44 $$$$ Molecule1073 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 0.0340 0.0560 1.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -0.3950 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -0.9550 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.5490 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.6330 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 -0.3390 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.2650 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -1.1570 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 0.5000 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.3720 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -0.1030 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 0.8400 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 1.0170 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 1.5910 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.7210 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.3530 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -0.2760 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.1460 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -0.4650 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -0.8280 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.3220 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 0.1610 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.46 $$$$ Molecule1074 junmei 3D 41 42 0 0 0 0 0 0 0 0 1 V2000 4.2210 0.5180 0.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -0.0850 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 1.3600 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 2.3540 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 1.4560 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.7240 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 0.6250 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -0.2660 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 1.5560 0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 0.9540 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 1.2540 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 1.9360 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.6620 -1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.8830 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -0.2010 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.5130 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.2090 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 0.0790 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.1470 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -0.7990 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9670 -0.4440 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -1.4530 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 -2.4900 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9040 -1.1160 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4970 -1.8930 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2840 0.2300 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1660 0.4890 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5210 1.2390 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8220 2.2730 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3720 0.9040 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 1.6860 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 0.5000 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 1.2130 -1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -0.2970 -0.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3880 -1.1680 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.8780 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6950 -0.5950 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5940 -1.9440 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3860 -1.2490 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9640 -2.6160 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 -2.5300 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 32 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -4.7 $$$$ Molecule1075 junmei 3D 40 40 0 0 0 0 0 0 0 0 1 V2000 1.7870 -1.2400 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -1.6290 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -0.5010 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.0020 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.2410 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -1.4760 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -2.2170 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -1.9780 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.7570 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -1.3480 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -2.5670 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 -0.5860 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 0.8110 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 1.3250 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3640 1.5700 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3070 2.6390 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 0.9400 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6750 -0.4500 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6310 -0.9420 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 -1.2100 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5740 -2.2780 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 1.6650 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6940 2.6640 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6370 1.2110 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.2810 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.4550 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 0.2240 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -1.0320 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 -1.8220 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -1.4910 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -0.1220 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 0.3610 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 -0.7470 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 0.9460 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 0.4670 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 1.6430 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 1.7340 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7780 1.0620 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 2.2230 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0370 2.4920 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -3.27 $$$$ Molecule1076 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 0.9020 -0.4620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -1.3940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 1.1410 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 1.1410 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -0.1830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -0.8070 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -0.8060 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 0.5660 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 1.0860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.2080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -2.3320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.7 $$$$ Molecule1077 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -3.6110 -0.5790 -0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 -1.5220 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 0.5190 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 0.1470 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 1.3450 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1180 1.0230 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8510 1.8090 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6000 0.2030 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 1.4260 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.4320 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 0.8060 -0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 0.9540 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -0.1930 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -1.4650 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.5530 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -2.7380 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -3.5880 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -2.6640 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -2.9080 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -0.0410 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.9360 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.7860 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 0.2250 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.1460 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -0.6010 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 0.3650 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.5550 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 1.1930 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 0.6320 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 -0.1950 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.5560 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0680 0.7280 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 2.2050 0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 2.9020 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.02 $$$$ Molecule1078 junmei 3D 33 33 0 0 1 0 0 0 0 0 1 V2000 -3.2640 -0.3550 -0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.5680 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -1.1660 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.6330 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 -0.5440 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -2.2590 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -2.8860 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 -1.8120 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 -2.8770 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 0.6430 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 0.9710 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.3840 0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6120 2.0710 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.4360 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 0.7730 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 1.9300 0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -0.2230 0.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -1.1460 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.1670 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -1.3910 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -2.3240 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -1.4160 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -2.3600 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -0.2130 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8800 -0.2300 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 1.0130 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 1.9390 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 1.0400 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 2.0050 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 2.1920 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 2.7910 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 1.5210 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 2.8620 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.83 $$$$ Molecule1079 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.2660 0.5580 -0.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 1.4160 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -0.4320 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.5850 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -1.3870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 0.1000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 0.4720 -0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 0.1610 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 0.5100 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 0.2180 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 1.2040 0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.0590 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -1.0790 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -1.3470 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -1.8670 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.51 $$$$ Molecule1080 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -1.4200 1.4100 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 2.1770 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.3060 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.7350 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.4070 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -0.4130 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0930 -0.8180 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -0.6030 -1.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -1.0620 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 1.6040 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 2.7020 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 0.6080 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.9750 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 1.9970 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 0.0110 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 0.2960 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.3240 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -2.0660 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -1.6870 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -2.7070 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.7220 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.0130 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -1.68 $$$$ Molecule1081 junmei 3D 76 79 0 0 1 0 0 0 0 0 1 V2000 6.0490 1.3180 0.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 1.7000 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 2.2390 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8280 1.7710 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6860 3.1090 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 2.6880 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 3.8210 -0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7040 1.8300 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1120 2.2100 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 0.0060 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3200 -0.5490 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -0.8030 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -1.7690 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.2720 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 -1.0000 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -1.5050 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.0210 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8120 0.9310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2810 -1.8200 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -1.1090 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1810 -0.0650 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -1.0770 0.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1670 -0.4360 -1.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2030 0.5860 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -0.4150 -1.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9570 -1.5020 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.4160 0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6940 0.0170 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 0.5870 0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3100 1.2060 -0.8870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8940 2.2140 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 0.5360 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.4230 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 1.1610 -3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 0.2560 -2.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7600 1.2120 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.5720 -3.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -1.4120 -3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8400 1.3370 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 1.9600 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2930 0.3550 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 1.9840 0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0620 2.7910 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 2.5780 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 2.9830 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 3.4100 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 1.5690 1.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 2.1780 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 1.0060 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 1.0610 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4920 1.5110 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -0.8020 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 -0.7360 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -1.4700 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.2420 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.8880 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.7240 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 1.2890 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.1400 1.4480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9110 0.4250 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.8520 2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -1.4110 2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.2150 -2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -0.5860 -3.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -2.1020 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -1.6330 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -2.7190 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.2030 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.4990 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -3.1380 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -2.9710 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -2.4600 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -3.2750 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -3.6930 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -3.8720 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7170 -3.3510 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 73 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 66 1 0 0 0 0 20 22 1 0 0 0 0 22 69 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 29 1 0 0 0 0 29 52 1 0 0 0 0 29 47 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 50 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 50 51 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 61 62 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 66 68 1 0 0 0 0 66 67 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 69 70 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 73 74 1 0 0 0 0 M END > -5.15 $$$$ Molecule1082 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.2030 -1.6210 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -2.1140 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.5880 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.5700 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -2.3530 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 -3.5870 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.2830 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 0.5340 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.9380 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 2.5920 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 2.5270 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 3.6020 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 1.7210 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 2.1740 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 0.3240 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -0.2710 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.0050 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -1.1330 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.7760 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 0.3280 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > -2.88 $$$$ Molecule1083 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.5500 -0.6010 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -1.5480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.9530 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 0.9520 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -0.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -2.3890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -1.0850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -1.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.2470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.4600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 1.3010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 1.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.28 $$$$ Molecule1084 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.3530 -0.3620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -1.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 0.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.4840 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.9000 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 0.9010 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.5410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 0.0820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -1.4040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 1.13 $$$$ Molecule1085 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 4.1210 0.6970 0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 0.6750 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 1.4790 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 1.9310 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 0.8340 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 2.2670 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 0.0110 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -0.6290 1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 0.0460 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -0.8360 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.3880 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -1.2720 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -2.6600 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -3.3530 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -3.1340 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -4.1970 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -2.2240 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -2.5980 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -0.5480 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -0.6440 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -0.9040 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 0.8900 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.9250 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 1.9000 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.9070 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 1.6660 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 1.8620 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 1.2560 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 1.2500 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 0.5390 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.2510 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.8 $$$$ Molecule1086 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 3.4060 0.6620 -0.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 1.1010 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 0.6380 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 1.1680 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 -0.3930 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 1.1270 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 0.1360 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -0.4050 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.2250 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -0.4850 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 0.1580 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -0.6140 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 -2.0180 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -2.6160 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -2.6560 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -3.7340 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -1.8930 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -2.3960 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 0.0200 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -0.5630 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 1.4220 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5960 1.9060 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.1930 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 3.2700 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.5650 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 2.1830 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 25 1 0 0 0 0 11 12 2 0 0 0 0 12 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -3.28 $$$$ Molecule1087 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -2.0960 -0.9040 0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -0.1560 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -2.0190 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -1.8370 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -2.1180 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -2.9410 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -0.8340 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.7240 -1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.2010 -1.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.1340 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 0.8920 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 1.8830 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 1.6990 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 3.1240 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 3.8830 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 3.3780 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 4.3340 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 2.3830 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 2.5760 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.4440 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.9600 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -1.2770 0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -1.6140 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -2.6420 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.9210 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.3900 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 -1.2080 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -2.2390 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -0.2580 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END > -1.57 $$$$ Molecule1088 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 3.3350 0.1080 0.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.5590 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.0110 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 0.4640 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -1.0360 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 0.5380 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -0.3660 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -0.9190 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -0.2130 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -0.8500 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -0.1270 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.8270 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.2910 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -2.2320 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -2.7610 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -2.9490 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -4.0290 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.2600 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -2.8200 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.3980 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 1.7720 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 2.0020 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 1.7610 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 1.6060 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 3.0860 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 1.9860 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.7170 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 3.0730 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.5990 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.86 $$$$ Molecule1089 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 3.2160 -0.3400 0.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.1180 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.3150 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 -1.3000 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 0.4220 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 -0.0450 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -0.6380 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -0.9070 -1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 -0.6190 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -1.1560 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -0.4050 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.0050 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -0.4250 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -2.3560 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -2.8090 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.1160 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -4.1590 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -2.5210 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.1220 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.8970 1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.7240 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 1.3650 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 3.1160 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 3.5310 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 3.0470 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 3.7790 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 1.8430 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 2.5930 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.8950 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 2.1430 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.05 $$$$ Molecule1090 junmei 3D 44 44 0 0 0 0 0 0 0 0 1 V2000 4.6760 -1.3070 -0.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -1.7640 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -1.0180 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7580 -1.3660 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 0.0570 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 -1.5320 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -0.9980 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.4470 1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.3170 -0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.7810 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 -1.6210 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -2.6890 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -1.0830 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 0.3190 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 0.7390 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 1.1770 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 0.6150 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.2550 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.7020 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 3.2930 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 3.0890 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 4.3730 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 2.8510 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 3.2030 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 4.2930 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.8900 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 2.8170 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 3.3750 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 4.4560 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 3.1700 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.9950 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -2.0330 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -1.3350 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -0.7610 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 -0.6720 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -2.0720 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -3.0050 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -3.6540 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -3.6330 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -2.4410 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -2.8800 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -3.5300 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -2.2250 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -3.5060 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 32 41 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -4.24 $$$$ Molecule1091 junmei 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 2.6670 0.0450 -0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -0.0420 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 -0.5300 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 0.2500 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -1.2940 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 -0.9860 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.6760 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 0.8210 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 1.1810 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 0.7150 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.6200 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.6770 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 1.1520 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -0.2260 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.5880 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.1320 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -0.6600 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.3580 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -2.6150 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -2.7740 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -3.0810 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -3.0790 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 2.1280 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 3.0870 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 2.2730 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 1.7410 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 23 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.58 $$$$ Molecule1092 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 2.4730 0.1940 0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 0.4680 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 0.7320 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.3130 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 1.3800 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 -0.0810 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.6380 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -1.0130 -1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.0960 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.4530 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.1620 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.2080 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.5110 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.8530 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 1.3630 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 1.5560 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 2.5990 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.9030 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.4480 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.2720 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.2190 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -0.8390 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -2.3170 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.8 $$$$ Molecule1093 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.9270 -0.3040 0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -0.6410 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.0570 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -1.4200 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -1.9080 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -0.4230 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.8010 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 1.2580 -0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 1.4420 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.8620 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -0.3150 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -0.7800 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -0.8920 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -1.8010 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.2830 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.7260 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.9090 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.3840 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.4860 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 2.4070 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.8 $$$$ Molecule1094 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -1.6390 1.6400 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 2.6360 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 1.2000 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 2.1120 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 0.4310 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -0.5400 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 1.0110 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 0.2740 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 0.4110 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 0.2550 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 0.9770 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -0.5610 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.8610 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 1.4860 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 0.7020 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -0.6440 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.2530 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 -0.4800 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -2.5680 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -3.2560 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -3.0070 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -4.3290 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -2.9950 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 1.3130 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 2.3230 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 0.6260 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.3290 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -0.2240 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 0.1530 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -0.5720 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 -0.3170 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 1.0050 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.08 $$$$ Molecule1095 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -2.5070 -0.9840 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.9930 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.3260 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 0.5110 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -1.3030 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 -0.7990 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -2.1520 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 -1.6630 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 0.2020 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 0.6850 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.9310 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -0.6220 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.3510 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -1.1130 0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -0.4650 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.8770 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 1.6280 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.9960 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 2.9430 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 3.6550 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 3.3780 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 3.4440 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 4.7230 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -1.2120 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -2.2150 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.6860 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.1450 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.1890 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.6110 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 0.1950 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -1.0080 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -1.7650 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4440 -1.3590 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 -2.1050 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 -2.6130 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -2.48 $$$$ Molecule1096 junmei 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 -1.2830 1.1590 0.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 1.1670 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.2330 -0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3120 -0.2500 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -1.1000 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5240 -1.1700 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -2.4120 -0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -2.9480 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -0.5630 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -0.5110 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -0.8660 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 0.0040 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 0.0420 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.4720 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.8680 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.4250 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 0.7860 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.0900 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.1160 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -0.8080 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.3190 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -1.8700 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 -0.6810 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 2.0720 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 3.0870 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 2.0410 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 1.8130 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -0.42 $$$$ Molecule1097 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6990 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3060 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -1.2990 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -2.5270 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.5230 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.8910 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 1.4380 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.6420 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 2.7210 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 0.9950 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 1.5740 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -0.4070 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -0.9080 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -1.1620 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -2.2390 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -1.2990 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -2.5280 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -0.5230 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7110 -1.1610 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -2.2380 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.4070 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8540 -0.9060 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 0.9950 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7520 1.5750 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 1.6420 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 2.7200 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 0.8900 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 1.4360 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -2.27 $$$$ Molecule1098 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 0.0310 -0.7820 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -1.7910 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -0.1210 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.1070 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.8590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 -0.4090 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -1.8670 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 -1.0470 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 1.4180 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.6910 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.6910 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.9 $$$$ Molecule1099 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.8160 -0.4030 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -1.3360 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.3990 0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.1540 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 0.2410 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.1530 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 1.1560 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 2.0170 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.3560 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 2.3570 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.2550 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.4100 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.0480 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -1.8960 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 -1.2510 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -2.2590 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 0.07 $$$$ Molecule1100 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -0.2550 -0.6220 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -1.0910 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 0.2100 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.6630 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.2870 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 0.1430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.7960 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -0.5540 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 0.7410 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 1.34 $$$$ Molecule1101 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.0000 0.5490 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 1.4790 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 0.4000 0.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -0.2440 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 1.1900 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.5040 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.6600 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.3050 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 0.9870 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 1.8840 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 1.1310 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 2.1190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 0.0500 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -1.1980 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -2.0440 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -1.4090 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.4250 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 16 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 0.01 $$$$ Molecule1102 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.2930 -0.6200 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -1.1180 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -1.1390 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.9100 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -2.0520 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 0.6490 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 1.3590 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 1.2260 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 2.2360 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 0.6420 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 1.4650 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 2.5070 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 0.9370 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 1.5700 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -0.4150 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.8230 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 -1.2290 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.2600 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -0.6990 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -1.3290 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -2.33 $$$$ Molecule1103 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.3570 0.3580 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 1.3040 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.3590 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -1.3050 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.1540 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.1370 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 2.0190 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 1.2920 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 2.2820 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 0.1630 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 0.2840 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -1.1230 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -1.9930 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -1.2810 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -2.2760 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.1540 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 1.2810 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 2.2760 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.1240 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 1.9930 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 -0.1630 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 -0.2840 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -1.2920 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -2.2810 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -1.1370 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -2.0190 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -2.92 $$$$ Molecule1104 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 0.5560 0.1630 -0.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -0.4680 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -0.0280 -0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.9750 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 0.9910 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.1690 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.7060 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 1.6630 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 1.0840 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8490 -0.2190 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.5120 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 -1.4840 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9580 -1.2350 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 -2.2440 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 -1.1400 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 -1.0560 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.0980 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -1.1180 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 0.5980 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.0860 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.3550 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 2.2000 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 1.5290 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 2.5040 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4970 0.4380 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 0.5720 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.8290 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.6670 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.0040 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -1.9790 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 M END > -2.46 $$$$ Molecule1105 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.0310 -0.4630 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.3790 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 0.4520 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.2840 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.1850 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1380 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.9790 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.3790 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 2.3920 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.3040 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.4900 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -1.0150 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -1.8420 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -1.2580 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -2.2760 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -0.74 $$$$ Molecule1106 junmei 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 -3.4790 1.2950 -0.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 0.9330 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 2.5180 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 2.4350 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.4950 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 0.8630 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -0.9330 0.3310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3410 -1.4530 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -1.7140 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -1.7830 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -1.2230 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.7210 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -0.8920 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -0.7320 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.6470 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.6640 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.5390 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.7490 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 -0.8970 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -0.9500 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -0.9640 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -1.0650 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.6500 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.2870 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -1.0410 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.7700 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 1.1590 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 1.7080 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 1.3200 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 2.6980 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 1.8030 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.7330 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.3520 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.0870 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 1.7380 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.04 $$$$ Molecule1107 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 0.8550 -0.2700 0.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.2800 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 0.3680 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.6480 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.3970 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 1.6270 0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.3170 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 0.1540 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -1.3260 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 1.12 $$$$ Molecule1108 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.1280 0.7350 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 0.5090 -0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 1.2580 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -0.6350 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.6530 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.6250 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -0.2230 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.6480 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 0.2210 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 1.2480 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -0.1820 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.2180 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 1.2380 -0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -0.9220 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 -0.8180 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -0.1640 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.2040 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.1360 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.0790 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.6540 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 0.9580 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 -0.3560 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 1.3340 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -0.2 $$$$ Molecule1109 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 0.0040 1.1940 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4120 -0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 3.1200 -0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.4920 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.5260 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.7350 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -1.2650 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -2.0390 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -0.9940 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -1.5620 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 0.0140 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 0.2170 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 0.7510 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 1.4990 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.5430 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 1.1940 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.2040 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 0.5280 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 1.0340 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -0.7940 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.3060 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -1.4450 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 -2.4560 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.7800 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.3010 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -3.75 $$$$ Molecule1110 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.7580 0.5140 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 1.5520 -0.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 1.6280 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 0.6340 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 1.5950 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.1390 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 0.5800 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 0.7010 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 1.3860 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.3750 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -0.7730 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.9430 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.8460 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -2.7660 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -1.7480 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.96 $$$$ Molecule1111 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.7280 -0.0170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.2050 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.3360 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 1.3930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 1.5880 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 1.5880 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -1.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -1.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.85 $$$$ Molecule1112 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.3690 0.3970 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.3980 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.2880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -1.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -1.9710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 0.3190 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 2.2980 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.0070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.2870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 2.2880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 1.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 1.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -0.3180 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -1.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -2.2980 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -1.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -2.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.45 $$$$ Molecule1113 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.3690 0.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -0.3980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -2.2880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -1.1110 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -1.9710 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 0.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 1.3020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 2.2980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 1.1290 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 2.0080 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -1.1290 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -2.0080 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -1.3020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -2.2980 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -0.3190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 1.1110 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 1.9710 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 2.2880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -4.45 $$$$ Molecule1114 junmei 3D 47 51 0 0 1 0 0 0 0 0 1 V2000 -0.9920 0.8240 1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.2670 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3990 0.7300 -0.7750 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4320 0.4990 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -0.4580 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5540 -1.1980 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4670 -1.2600 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.3050 0.4230 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5090 -1.2050 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 1.0380 0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5980 0.1220 -0.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1780 0.7660 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.6860 -1.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.3050 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -0.7600 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -1.3910 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -0.7170 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 -0.1670 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 1.1970 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.6020 2.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 2.2480 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.9510 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 2.9370 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 2.7940 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -2.7300 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -3.2860 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -3.4850 1.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -4.4210 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -1.1110 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -2.0530 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.2790 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -0.0470 -0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6970 1.3320 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 1.2140 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 2.0520 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 1.9020 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 2.2420 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 2.7390 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 0.1310 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.1270 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 0.7210 2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 -1.0020 2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 0.4680 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 0.5610 2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 0.6290 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 -0.5320 -0.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -1.4430 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 3 5 1 0 0 0 0 5 40 1 0 0 0 0 5 29 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 39 1 0 0 0 0 32 46 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 43 2 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 M END > -1.84 $$$$ Molecule1115 junmei 2D 21 23 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.8420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -0.2540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.3230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -2.3510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -1.0040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -1.7940 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 0.5840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -4.6 $$$$ Molecule1116 junmei 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 -3.0570 -1.2670 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -0.7230 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 0.6190 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 1.4340 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.7950 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -0.6140 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.3690 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -2.7230 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -3.3370 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -3.0210 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -3.1140 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -4.4170 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.3070 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.5420 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 0.8020 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 1.3510 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 1.5150 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 2.6950 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -1.2510 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -0.8430 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -1.1120 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -2.3170 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.7860 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 3.3640 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 3.0010 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 4.4430 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 3.1570 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.9130 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 1.8800 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -0.3170 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -0.4810 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > -2.4 $$$$ Molecule1117 junmei 3D 29 31 0 0 0 0 0 0 0 0 1 V2000 -0.4290 -1.4580 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.5810 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.8250 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.6350 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.0570 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 1.6810 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -0.3310 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.1400 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -2.2070 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 -0.8860 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -1.2340 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -0.3530 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -1.9680 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -1.6770 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 2.9660 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 3.2500 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 1.3570 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.4720 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -0.9170 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -1.8100 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -2.8750 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 -1.3330 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -2.0310 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 0.0490 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 0.9510 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.0120 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 0.5120 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 1.4700 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 2.5630 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 29 2 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.93 $$$$ Molecule1118 junmei 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 -2.7140 -0.8140 -0.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.2940 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 1.0570 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 1.3790 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 2.3580 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.1570 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 0.0130 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 1.8330 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 2.9030 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.1770 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -0.2290 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -0.9720 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.3240 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -2.9440 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -2.6460 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -2.7020 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -4.0240 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -0.8370 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.1940 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 1.2450 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 1.7750 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 1.9320 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 3.0040 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -0.8520 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 22 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -3.66 $$$$ Molecule1119 junmei 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 -1.8300 -1.4290 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.1480 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 0.5870 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 1.9360 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 2.5000 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 2.5540 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 3.5810 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 1.8370 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 0.4820 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -0.3300 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 0.3170 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -1.1100 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.9520 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.8690 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.6090 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -2.0670 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -2.8810 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 -1.2390 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.4280 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 -1.6410 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -2.4170 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -1.8620 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.6780 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.4280 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 3.2510 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 4.0580 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 3.6960 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 2.6660 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -0.0610 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 0.4430 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1450 -1.3710 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -1.8960 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -2.0790 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -3.2690 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > -4.31 $$$$ Molecule1120 junmei 2D 17 18 0 0 0 0 0 0 0 0 1 V2000 1.4560 -1.2740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 0.5880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 0.5550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -1.2070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.8950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -2.7630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 2.5710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -0.4910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -1.0230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 M END > -1.89 $$$$ Molecule1121 junmei 3D 38 41 0 0 1 0 0 0 0 0 1 V2000 2.7660 -1.3760 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -0.3830 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.4260 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 1.4810 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 2.1140 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.7240 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 2.5330 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 0.9170 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 1.1050 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -0.1350 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -0.7540 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 0.1590 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -0.8820 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -1.6790 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -2.6390 -1.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.2350 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1200 -1.9730 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.9100 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -1.3270 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -2.8990 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -2.0410 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -2.5970 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.5700 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -0.6380 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 -0.7350 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.1490 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.2460 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.0320 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.7610 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 0.5270 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.8660 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 2.4800 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 2.1700 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 3.0220 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 1.3580 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 1.5880 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 0.9130 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.5630 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 35 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > -2.84 $$$$ Molecule1122 junmei 3D 46 49 0 0 0 0 0 0 0 0 1 V2000 -3.4330 0.1060 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -0.9660 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -1.4950 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -2.6470 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -3.0680 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -3.2640 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 -4.1470 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 -2.7340 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3980 -3.2090 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -1.5850 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 -1.1810 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -0.8360 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 0.2560 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 0.7230 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 1.6610 1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 0.9340 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 1.0140 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 0.0930 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.2820 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -1.0660 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.4380 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -2.2130 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 -2.4990 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -2.6180 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0790 -3.2130 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -2.2480 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0700 -2.5600 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -1.4750 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -1.2030 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.0610 1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -0.3100 1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 0.0220 2.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 0.1000 -2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 0.9720 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 2.3880 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 2.7040 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 3.2970 -0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 4.6850 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 4.8800 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 5.1910 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 5.2530 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 5.0450 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 6.3320 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 4.8110 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.3240 -1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.8250 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 18 19 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 33 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 M END > -3.66 $$$$ Molecule1123 junmei 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 2.3300 0.5000 1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.3130 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.8390 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -1.7050 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -2.1200 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -2.0420 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 -2.7060 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -1.5170 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -1.7770 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 -0.6540 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 -0.2510 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.4790 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.3720 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.8770 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.6530 2.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.8240 0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4680 1.3960 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.8000 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 1.3060 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 2.1570 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 3.0110 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 3.0470 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 4.1760 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 4.9590 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 4.5820 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 3.8290 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -0.3860 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -1.1940 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.9490 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -2.3270 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -2.9450 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -2.6560 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -3.5270 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -1.8490 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 -2.1010 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.7160 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.1170 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.9490 -1.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -0.3720 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.89 $$$$ Molecule1124 junmei 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 2.1770 -0.5260 -1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.2860 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 0.7830 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.6460 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 2.0380 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 2.0090 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 2.6710 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7220 1.5130 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.7940 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.6530 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.2730 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.3940 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -0.4550 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -0.9310 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 -1.7080 -2.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.9410 -0.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6040 -1.4980 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.9490 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -1.4780 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -2.3260 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -3.1400 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -3.9870 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -3.2760 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -3.3380 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -4.1780 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -2.4090 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 0.2470 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 1.0820 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 0.8710 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 2.1960 -1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.8340 -2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 2.4800 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 3.3370 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 1.6480 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 1.8660 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 0.5330 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.0860 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 0.8320 1.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.2380 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 36 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 M END > -3.89 $$$$ Molecule1125 junmei 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.4190 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -0.6900 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 0.6900 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 1.3930 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 2.4740 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.7010 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 1.2450 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -0.7010 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 -1.2450 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.3930 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -2.4740 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4190 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 0.6900 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.6900 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -1.3930 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -2.4740 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -0.7010 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -1.2450 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.7010 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 1.2450 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 1.3930 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 2.4740 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > -5.31 $$$$ Molecule1126 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 0.0040 1.2280 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.4730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.4110 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.9650 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.2170 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.3970 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -1.3240 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -2.4180 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -1.0800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.7090 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.4200 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.7830 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.8140 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 0.7010 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.1230 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 0.7800 1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.8110 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 0.1200 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.6960 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.4000 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -2.4210 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -1.3270 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -0.4150 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 0.2100 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -0.9690 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 1.4380 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 2.0700 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.8790 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 2.0720 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 26 1 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -1.64 $$$$ Molecule1127 junmei 3D 54 58 0 0 1 0 0 0 0 0 1 V2000 -0.3860 1.8660 -0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 1.4150 0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6860 2.2220 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 0.1750 0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1690 -0.3030 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3420 -0.8350 -0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3400 -0.4540 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -1.0220 -0.2570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6410 -1.4050 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 0.2780 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7050 1.3480 -0.9070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8600 0.9320 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 2.3880 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 3.0620 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -0.1800 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5370 0.4860 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -1.5820 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -2.3070 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.5690 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.9780 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.8320 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -3.0180 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.2110 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -0.7870 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 0.4790 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4320 1.5220 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2130 0.4370 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2820 -0.1710 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 0.2750 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 0.9790 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 1.8570 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.3460 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -2.1620 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -2.8900 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -2.5500 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -1.9420 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 -2.8840 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.6530 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -0.8430 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -1.0260 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -1.9640 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3710 -0.0170 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 1.3380 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 2.0160 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2300 1.7580 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 1.1990 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 0.6350 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 2.2000 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.4760 -0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5380 1.3600 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 0.9300 -2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 2.3590 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 1.4520 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -0.2030 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 49 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 10 1 0 0 0 0 10 30 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 49 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 54 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > -3.85 $$$$ Molecule1128 junmei 3D 51 55 0 0 1 0 0 0 0 0 1 V2000 -1.0280 0.8960 1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.8980 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2990 0.7600 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 2.2460 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.7700 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 2.8610 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.1660 1.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 1.2110 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.0910 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -1.0540 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -2.0210 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -0.7540 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0950 0.5050 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 1.4940 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 2.4770 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 0.7830 -0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2590 1.4170 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7620 0.7670 -2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 2.3610 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 1.6280 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -1.6950 -1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 -2.5360 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 -3.2810 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 -1.9650 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -3.0590 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.2380 1.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1160 -0.0980 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -1.5650 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.5100 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -0.2700 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.2630 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -1.3800 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -2.6100 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -3.4980 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -2.6770 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -3.6320 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -1.1780 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 0.1480 0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7210 0.0340 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 0.8830 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 1.4820 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 1.4860 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 0.8780 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2050 1.6070 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 2.0450 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3000 1.7170 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 0.6660 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.4180 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7870 -0.1550 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 1.5690 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -2.6430 1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 2 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 40 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 47 1 0 0 0 0 43 44 2 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -4.42 $$$$ Molecule1129 junmei 3D 36 38 0 0 1 0 0 0 0 0 1 V2000 -1.5290 -1.4940 0.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.3290 0.8470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8990 0.2070 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.4470 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9670 -0.0440 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 1.8910 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 2.5660 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 2.1580 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.0710 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 2.9860 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 2.2350 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 0.8890 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7460 -0.4490 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.5830 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -1.4770 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.2080 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -0.1570 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.9260 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 1.8660 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -2.4220 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -2.9440 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -2.9610 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -3.7330 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -3.1640 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 1.0320 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.9650 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.2440 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.9990 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 0.1510 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2840 0.8280 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -1.2410 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -2.0570 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.1910 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -0.0630 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 1.1940 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 -0.5220 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 25 1 0 0 0 0 12 18 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.09 $$$$ Molecule1130 junmei 3D 23 24 0 0 1 0 0 0 0 0 1 V2000 0.7860 -0.0010 1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -1.0620 0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8230 -2.0590 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 -0.7710 -0.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1830 -1.1500 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 0.7710 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1820 1.1510 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 1.0620 0.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8220 2.0580 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.7650 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 1.1380 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 1.1820 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 -0.7650 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -1.1800 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -1.1390 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 1.4030 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.8000 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 1.5320 1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.9380 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -1.4030 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -1.7980 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -1.5350 1.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -1.9410 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 M END > -0.27 $$$$ Molecule1131 junmei 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 -0.3740 1.3970 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.5240 -0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5490 0.3130 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -0.7970 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7850 -0.5740 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.6300 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.9920 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -1.5840 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.3660 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 1.1620 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.2370 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 0.9440 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 1.1300 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 1.7930 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 0.1760 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 1.5890 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -2.9920 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -3.2690 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.4270 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -0.4650 0.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8270 -0.2300 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.8210 -0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6860 0.5970 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 1.7640 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 2.8340 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 1.2490 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 1.9280 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -0.0930 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -0.9880 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 -2.0470 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 -0.5490 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 -0.5940 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9120 -2.5930 -0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 33 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -2.94 $$$$ Molecule1132 junmei 3D 72 77 0 0 1 0 0 0 0 0 1 V2000 2.9450 1.6790 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 1.2670 -0.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2260 1.4890 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -0.2330 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7370 -0.4040 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 -0.6420 -0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 0.3930 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 0.8990 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5750 -0.0620 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7130 1.4400 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3600 2.2410 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 2.0560 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 2.0570 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 3.0870 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 0.8470 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 1.6220 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8130 0.0260 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3830 0.4750 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.1240 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -2.1500 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 -1.1110 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -0.5650 0.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9280 0.8740 -0.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0890 0.8980 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 1.3210 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 1.7950 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 2.0080 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.0140 0.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4070 0.0040 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.1370 -0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1450 -2.4070 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -2.2860 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -3.2620 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -2.6940 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.0360 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -3.5050 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -1.4660 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2490 -1.3040 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -0.1980 -0.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7110 -0.3040 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 0.9760 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.9760 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 0.8120 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 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2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.4170 -1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -2.2190 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 -1.7450 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -0.5430 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.6360 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -1.6620 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 0.0000 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.3190 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 69 1 0 0 0 0 22 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 28 30 1 0 0 0 0 30 65 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 45 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 56 1 0 0 0 0 43 44 1 0 0 0 0 44 61 1 0 0 0 0 44 48 1 0 0 0 0 44 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 59 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 59 60 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 69 70 1 0 0 0 0 M END > -7.32 $$$$ Molecule1133 junmei 3D 72 77 0 0 1 0 0 0 0 0 1 V2000 2.3280 0.3820 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.1320 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5580 0.5470 -0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 -0.0640 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 0.0010 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 0.4910 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.5280 -0.8120 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8070 -1.5790 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -2.2880 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -2.2520 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -3.3300 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -1.6340 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -1.7580 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -2.1570 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2080 -2.1470 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2560 -3.1850 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 -1.5940 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -2.1150 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 0.1660 1.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3030 -0.6820 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 1.4090 0.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3110 2.1690 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 1.6030 -0.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6200 2.3310 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 2.0360 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.3720 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 2.9810 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 2.1060 -0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2310 2.9680 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.4930 0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0430 0.0360 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -0.7300 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -0.2560 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -0.3290 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.4100 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.0140 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.3690 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8890 0.9130 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.3930 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9030 0.9400 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 2.3550 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 2.9490 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 3.0290 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 1.6050 -0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 2.1500 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.3020 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -0.5520 -0.0560 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1310 -1.4150 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -1.1640 2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -2.4680 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 -1.2540 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -2.0060 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 -0.2660 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -1.4290 0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4850 -1.3840 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 -0.3090 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8360 0.4690 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 -0.6820 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1580 -2.6970 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3970 -3.3710 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -1.4890 -1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -2.1630 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -0.9300 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -2.0990 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 3.2090 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 3.9990 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 3.4490 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 3.6310 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 0.4440 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 0.6730 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -0.4370 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 1.2980 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 69 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 39 1 0 0 0 0 28 30 1 0 0 0 0 30 65 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 47 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 56 1 0 0 0 0 46 47 1 0 0 0 0 47 61 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 59 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 59 60 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 69 71 1 0 0 0 0 69 72 1 0 0 0 0 69 70 1 0 0 0 0 M END > -7.32 $$$$ Molecule1134 junmei 3D 38 41 0 0 0 0 0 0 0 0 1 V2000 0.0050 -0.8670 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -0.3270 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.5460 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -2.6150 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -3.9040 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -4.7440 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -4.0800 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -5.0610 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -2.9740 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -3.1070 3.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -1.6960 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 -0.8460 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -2.1670 -1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.7890 -3.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 0.6710 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 0.6910 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.0180 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 1.5880 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 1.6010 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 2.4620 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 2.4300 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 3.0910 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 1.5330 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.5130 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 3.3320 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 3.8800 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.3070 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -0.3580 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -1.3390 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 0.2430 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -0.2670 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.4980 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 2.1420 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 3.0980 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 1.5420 -0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 2.0400 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 2.0770 0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 2.9280 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > -2.9 $$$$ Molecule1135 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.6300 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 1.4120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 1.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -1.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.4920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.0870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 2.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -2.2110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 15 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > -1.39 $$$$ Molecule1136 junmei 3D 66 68 0 0 1 0 0 0 0 0 1 V2000 -4.3090 -1.0550 0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -0.7150 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3710 -1.1220 -1.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3640 -2.2100 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8110 -0.6540 -1.2880 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3410 -1.3390 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3730 -0.6670 0.1420 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6960 0.3360 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5470 -1.6360 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 -2.6430 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8690 -1.6450 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6290 -1.2280 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 -0.3430 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 0.6550 -1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 1.2450 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -0.6010 -2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 0.3570 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.7020 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.2300 0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1550 0.8330 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 0.9140 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.1930 -0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9390 0.4310 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.5900 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6220 3.0930 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 3.4660 0.2210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3160 4.4080 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 2.7580 0.7760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5810 3.1110 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 3.1130 2.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.8200 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 3.7870 -1.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 2.9790 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 2.4700 1.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 2.0320 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.0370 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 0.0420 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.7610 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 1.2530 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.4480 -0.5840 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1350 0.7510 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.9180 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.7740 0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4140 -1.4770 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 -1.6890 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5130 -2.0360 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -0.2380 0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4890 0.0770 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 0.6650 -0.7710 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1800 0.4260 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 2.0160 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 2.1410 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 -0.1390 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 0.7730 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 -2.5000 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 -2.1860 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -3.2040 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -3.5110 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -3.8920 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -3.2650 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -2.9900 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -1.5500 1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.4090 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -1.2650 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -2.9300 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 -3.0820 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 62 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 49 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 57 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 55 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 53 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 65 66 1 0 0 0 0 M END > -0.41 $$$$ Molecule1137 junmei 3D 45 46 0 0 1 0 0 0 0 0 1 V2000 1.8880 0.6350 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.6590 -0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5510 -1.6390 -0.1020 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7960 -2.3810 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -0.7180 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2630 -0.4910 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.5210 0.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6520 0.3540 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 1.7920 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.9650 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 2.6430 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 1.6730 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 1.5120 2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -1.2570 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -2.0750 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -2.3160 1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.6650 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -0.9920 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -0.4640 -0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1810 -0.6510 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -1.2010 0.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -0.8680 0.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5000 -0.9760 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 0.5790 0.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4670 0.6750 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 1.4940 -0.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 1.4660 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.0410 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9000 1.2330 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.8250 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 2.7480 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 2.8180 0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 3.3920 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 0.9690 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 0.8630 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -1.8710 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -2.8790 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -1.6890 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -1.8100 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -1.0130 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.7210 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.6910 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 0.0640 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -0.5450 -2.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.3100 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 41 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 0.79 $$$$ Molecule1138 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 0.1770 0.6850 -1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.0770 -0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1960 -0.9570 0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0150 -0.4360 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -1.0810 -0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9530 -1.2870 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.2940 -0.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7150 0.2410 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 1.3440 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 1.4110 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 2.3170 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 1.0180 0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.6960 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -2.0830 -1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -1.8420 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -2.2110 0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -2.0610 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -0.8810 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.4480 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 0.8470 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.4850 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.2490 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 1.6690 -0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 1.1080 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.64 $$$$ Molecule1139 junmei 2D 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.4070 -1.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.3260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.9030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 1.5410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -0.6110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -1.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -0.6240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -1.5520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.2770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > -0.1 $$$$ Molecule1140 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4890 1.3390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 0.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.8850 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -1.9110 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.0470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 0.9590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 1.6380 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 1.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -0.8680 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -0.7320 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > -0.48 $$$$ Molecule1141 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 0.4970 -0.1010 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.5210 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1750 -0.9180 -0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2100 -1.0780 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 0.1320 -0.7800 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1740 -0.3040 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.6040 0.6270 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3210 1.4800 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 0.9740 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.8710 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.2010 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.3940 1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -1.1270 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 1.2360 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.9220 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -2.1480 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -2.3970 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.6670 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -1.9670 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.5400 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.1480 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 1.4620 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 0.8490 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 1.2040 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.64 $$$$ Molecule1142 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -3.3650 0.0200 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -1.3270 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3440 -1.7170 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.9650 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.1660 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 0.1470 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 0.6020 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.3280 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -1.6920 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -2.4140 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -2.1220 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -3.1660 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.0750 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.0940 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 0.2370 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.5100 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.1420 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 1.9260 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.5380 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 2.4510 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 3.5960 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 2.0990 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 0.8650 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 2.0660 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 M END > -1.89 $$$$ Molecule1143 junmei 3D 34 37 0 0 1 0 0 0 0 0 1 V2000 2.1240 1.6500 -0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 2.1250 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 1.6620 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 3.2020 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 1.8390 0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6210 2.2180 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 2.7490 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 2.8090 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.8660 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 0.6720 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 1.5170 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -0.6810 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -1.7410 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -1.4510 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -2.2740 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.1560 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 0.3470 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.3780 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 0.2910 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.3740 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 -1.6500 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -2.2780 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -3.2530 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.6240 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -2.0660 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6970 -2.3030 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -1.8060 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 0.2480 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 1.1290 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -3.0440 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -3.0770 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 -0.9150 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.3960 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 3.3510 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 2 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.7 $$$$ Molecule1144 junmei 3D 26 27 0 0 1 0 0 0 0 0 1 V2000 -3.2720 0.0480 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 1.3800 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.9610 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 1.8780 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.0730 0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0080 0.7600 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -0.1080 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2540 0.2160 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -0.6890 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 0.2110 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 1.5620 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 2.2530 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 2.0710 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 3.1360 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.2470 -0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -0.0030 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -0.4120 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -0.4890 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 1.0630 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -2.0370 -0.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -2.5780 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -3.6600 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.1980 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -2.3610 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.8150 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.0190 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 M END > -1.9 $$$$ Molecule1145 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 0.6740 -1.3420 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.0980 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 -1.2820 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -1.7180 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 0.4070 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 0.8720 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.5320 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.9880 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.7630 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 1.3640 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.2480 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -0.2390 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 1.07 $$$$ Molecule1146 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.4300 0.0030 -0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 1.1230 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 1.2420 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0340 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.7700 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 1.2040 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.1120 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -0.7590 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.1490 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -1.1370 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.1290 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -2.0180 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.2960 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 0.56 $$$$ Molecule1147 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.6070 0.0000 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 1.1780 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 2.0440 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.2070 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 1.2420 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.2830 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 2.1370 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 0.0000 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.0000 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.0000 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -1.2420 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -2.1370 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -1.2830 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.1780 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -1.2070 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -2.0430 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.03 $$$$ Molecule1148 junmei 3D 14 14 0 0 1 0 0 0 0 0 1 V2000 1.1540 0.8560 -0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.2930 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 2.2380 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.4120 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 0.1710 0.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6080 0.1960 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -1.0410 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -1.9370 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.2170 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.5620 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.9820 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -0.8600 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.2190 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 0.2150 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1.05 $$$$ Molecule1149 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -1.9260 -1.3600 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -0.3480 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -0.5070 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 -0.4160 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.9610 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 0.6970 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.6300 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.1220 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -2.1880 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -0.2110 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 1.1770 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.9010 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 1.6360 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 2.6950 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -0.6970 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.6580 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 0.0690 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > -1.63 $$$$ Molecule1150 junmei 3D 17 18 0 0 1 0 0 0 0 0 1 V2000 -2.4470 -0.8290 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.1390 -0.5850 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0850 -0.3900 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.5560 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 1.1440 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 0.8380 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -0.1250 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.3350 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -2.2780 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -1.3190 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -2.2490 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.0940 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.0830 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 1.1150 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 2.0570 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 1.1000 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 2.0310 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.6 $$$$ Molecule1151 junmei 3D 10 10 0 0 1 0 0 0 0 0 1 V2000 -1.1050 0.9630 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.2150 0.5390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1230 0.2920 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.4350 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -0.9280 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.7910 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 0.1770 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 1.0630 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.7130 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.1560 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > -0.59 $$$$ Molecule1152 junmei 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 -0.6930 -0.3100 2.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -1.3950 1.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5990 -1.8280 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.4740 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -3.3320 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -2.8120 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -1.8840 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.4990 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.2670 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.6680 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 2.2460 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 2.3220 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 1.5700 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 2.0740 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.1660 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -0.5000 -1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.3920 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 3.6840 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 4.1010 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.6140 -0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.8800 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 0.1860 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.6060 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 0.7190 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 0.1960 -1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -0.8830 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -1.2980 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.4250 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -2.2550 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 0.7040 -1.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 1.4370 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 1.7630 0.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 2.0750 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 20 2 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 21 28 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 2 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.62 $$$$ Molecule1153 junmei 3D 16 16 0 0 1 0 0 0 0 0 1 V2000 0.0250 -1.3300 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.1620 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6770 -0.1030 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 0.9980 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 1.9430 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.0850 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 0.4920 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 0.9530 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.6690 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -1.0100 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.2450 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.5780 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -0.1760 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.0260 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.7460 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.2580 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 0.11 $$$$ Molecule1154 junmei 3D 65 67 0 0 1 0 0 0 0 0 1 V2000 3.9540 -1.6100 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -1.0220 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0410 -1.4950 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 0.4880 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 1.0310 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.8210 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 0.8500 -1.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2890 1.5630 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -0.3910 -2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.7850 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 -0.1330 -2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -1.4450 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -2.1070 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8790 1.4640 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4890 1.7010 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.3160 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -0.7710 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -2.3780 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.9070 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.8670 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 0.1050 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.8540 0.8960 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1520 -2.3470 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -1.1970 0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3130 -0.9310 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.1060 -0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5470 -0.0040 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.4090 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 1.3560 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 0.4720 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.6920 -2.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9640 -0.7040 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -2.0340 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -2.8350 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -2.2770 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -3.5290 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -4.2950 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -3.8830 1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -4.8960 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -2.9340 1.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4760 -2.4490 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -3.7670 2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -3.1440 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -4.5440 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -4.2410 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -0.4370 -3.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -1.2120 -4.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -0.4410 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 0.5320 -3.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 1.2000 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 2.4020 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 2.5670 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 3.5980 0.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7110 3.2430 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 4.2820 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 5.1500 1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 4.6190 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 3.3450 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 2.9910 3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.4920 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 3.8850 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 4.6160 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 5.4310 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 5.0240 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 4.1320 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 46 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 2 0 0 0 0 53 54 1 0 0 0 0 53 62 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 62 63 1 0 0 0 0 M END > -6.01 $$$$ Molecule1155 junmei 3D 119126 0 0 1 0 0 0 0 0 1 V2000 -6.6320 -1.2520 -1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9440 -1.5200 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8460 -0.5750 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 -2.5290 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5520 -2.3610 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 -3.5490 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 -2.3770 0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8050 -2.6800 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5930 -0.9130 -0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.6660 -0.8510 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 -0.4770 -1.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5130 0.5650 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6690 -0.5760 -2.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5480 0.0610 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0890 -0.2400 -3.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9920 -1.6010 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2910 -0.1930 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3790 1.2300 1.1970 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4840 1.4650 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1540 1.8040 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0160 3.1620 1.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7510 3.1880 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3090 3.9780 0.9720 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0620 4.9680 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2620 3.2850 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.1920 3.8510 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5780 1.8560 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4270 1.8750 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8700 1.2920 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6880 3.2610 -1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8860 2.7340 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9720 4.1740 2.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2350 3.3210 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 3.7710 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 4.7940 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 3.1830 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0600 3.7760 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6870 -3.2350 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1390 -3.0780 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -2.0260 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -2.2680 0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2740 -2.9160 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -3.1550 -0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3420 -2.8020 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -3.0070 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.6210 0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9270 -2.4010 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.7580 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 0.2720 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.1660 3.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -0.9090 1.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4490 -0.1080 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -0.6300 2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 -1.3250 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -1.0950 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.6330 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4940 0.1370 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0070 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 0.8500 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -0.7180 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 0.4750 -0.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5300 1.2000 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.6550 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9040 0.0160 0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6570 0.7270 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 0.8260 -1.0150 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7590 0.1810 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8270 1.4860 -0.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8670 0.4340 -0.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2700 -0.2980 1.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1040 0.4090 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -0.9580 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -1.3570 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1110 -1.7970 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 -1.2930 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -1.9810 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 1.3770 0.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8530 1.9560 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 2.3480 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6980 2.0330 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3270 3.3490 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 2.3340 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 3.3440 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 1.8660 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3910 0.7070 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8200 0.2480 1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3360 0.2730 2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1140 -0.2980 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4650 -0.1630 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4450 0.5040 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0810 -0.1160 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8160 1.4610 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8170 -0.8280 2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2340 -0.5790 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9830 -1.2850 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3830 -1.1680 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6460 -0.0790 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 2.3590 0.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2200 2.9510 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 1.8820 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 2.3930 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 2.6200 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.2290 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 2.0160 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 0.5590 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -1.2870 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -0.5530 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -2.1460 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -1.7700 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -2.5970 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -2.1370 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.7620 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -2.1530 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -1.4030 -2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -2.6000 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -4.6320 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -5.1960 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -5.0300 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -4.7390 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43116 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 55 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56109 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61103 1 0 0 0 0 61 63 1 0 0 0 0 63112 1 0 0 0 0 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-6.0060 1.1170 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 1.1830 1.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2770 2.2370 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0460 0.4550 2.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.9420 3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.5880 2.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5450 0.5200 1.9690 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8380 1.5600 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8400 -0.3040 0.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.8240 -1.3570 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7700 -0.0600 -0.3760 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.2730 0.1140 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 -1.2980 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -2.1500 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 -1.1190 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -1.5460 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1350 0.0630 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7620 -0.9090 -0.5710 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.0900 -1.2170 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0990 -2.0440 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1490 -2.8150 -0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.9110 -3.0320 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4760 -2.0400 -0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.9670 -2.2420 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2440 -0.5260 -0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.1130 -0.0520 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0040 -0.2780 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1680 -0.7300 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8510 0.7930 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0650 0.0410 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8930 0.9800 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3380 -2.4690 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4950 -3.4100 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2540 -4.1450 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3150 -4.6920 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4530 -3.9650 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0600 -4.7460 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2610 -0.0030 3.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 -0.9150 3.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.6710 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.5670 0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6160 2.3760 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 2.1580 1.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6190 1.3450 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.9810 0.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 2.2720 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1450 1.4510 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 1.7050 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.1360 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 2.5270 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 0.7900 -0.7060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8010 -0.0710 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.3420 -1.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 1.1040 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 3.1770 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 2.7680 -0.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5140 3.5500 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.4560 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.5850 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.6220 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 1.1530 -1.4830 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1990 1.9970 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 1.0390 -0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8720 0.8680 -0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2110 1.7570 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2150 -0.3520 -1.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8580 -1.2740 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7430 -0.4370 -1.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4470 -0.6170 0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8990 -0.7980 -0.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 10.2540 0.1620 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7590 -1.7420 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9370 -2.7890 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4510 -1.4350 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2990 -1.6040 -2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2450 -1.4070 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7470 -2.5170 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9010 -1.2190 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1790 -2.4410 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7650 -3.2640 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1940 -2.3420 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5250 -1.0900 2.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7630 -0.2450 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4100 0.2950 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1550 0.4450 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6980 -3.2890 2.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1810 0.6450 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 1.5210 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6520 0.5460 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 0.8580 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.0900 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5530 1.8190 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9820 -1.8660 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 -1.8730 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2280 -2.7860 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4760 -1.8870 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1660 0.7520 -1.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0590 0.6330 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -0.2380 -2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -1.1350 -3.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 0.6280 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -0.0850 -2.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 0.0430 -3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.9800 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 2.3660 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 3.1790 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 2.3140 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.7210 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 2.0040 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 3.7060 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1190 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.0590 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.0930 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -0.0770 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 3.0070 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 2.3870 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 3.4530 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 3.8040 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 51 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43115 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 55 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 56108 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61102 1 0 0 0 0 61 63 1 0 0 0 0 63111 1 0 0 0 0 63105 1 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 64 90 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 66 99 1 0 0 0 0 66 68 1 0 0 0 0 68 75 1 0 0 0 0 68 69 1 0 0 0 0 68 97 1 0 0 0 0 69 93 1 0 0 0 0 69 87 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 70 78 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 72 75 1 0 0 0 0 75 77 1 0 0 0 0 75 76 1 0 0 0 0 78 79 2 0 0 0 0 78 83 1 0 0 0 0 79 80 1 0 0 0 0 79 81 1 0 0 0 0 81 86 2 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 85 1 0 0 0 0 83 84 1 0 0 0 0 87 88 1 0 0 0 0 87 89 1 0 0 0 0 87 90 1 0 0 0 0 90 92 1 0 0 0 0 90 91 1 0 0 0 0 93 95 1 0 0 0 0 93 96 1 0 0 0 0 93 94 1 0 0 0 0 97 98 1 0 0 0 0 99100 1 0 0 0 0 99101 1 0 0 0 0 99102 1 0 0 0 0 102104 1 0 0 0 0 102103 1 0 0 0 0 105106 1 0 0 0 0 105107 1 0 0 0 0 105108 1 0 0 0 0 108110 1 0 0 0 0 108109 1 0 0 0 0 111113 1 0 0 0 0 111114 1 0 0 0 0 111112 1 0 0 0 0 115117 1 0 0 0 0 115118 1 0 0 0 0 115116 1 0 0 0 0 M END > -5.29 $$$$ Molecule1157 junmei 2D 9 9 0 0 0 0 0 0 0 0 1 V2000 1.3810 -0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -1.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -2.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.6960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -1.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.0770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > -0.82 $$$$ Molecule1158 junmei 3D 57 59 0 0 1 0 0 0 0 0 1 V2000 -1.5180 -0.6160 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -1.3560 0.9220 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4270 -1.1170 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -2.8770 0.7770 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2720 -3.3620 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -3.2180 -0.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2370 -4.2950 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -2.4780 -0.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2960 -2.3220 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -1.1240 0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0180 -1.2410 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -0.1050 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 0.0480 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.8400 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -0.5810 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.2800 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8910 0.4760 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 1.5330 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 1.5200 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 0.6700 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 2.4330 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3480 1.4290 1.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8520 0.9420 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5760 0.6310 -0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5280 1.2970 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.4210 -0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5000 -1.0690 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -1.2080 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.6310 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 0.0180 -0.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 -0.5890 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 2.7240 0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 3.1670 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -3.2800 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -3.4280 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -2.8760 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.9250 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -3.4140 1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.9970 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -1.0180 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 0.3000 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 1.3270 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 2.6690 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 3.4850 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 2.9800 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 4.0100 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 1.9540 2.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 2.1920 3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.6190 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -0.1660 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 1.0530 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -0.0990 -2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 2.0460 -2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.8290 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.2150 -3.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 1.3360 -4.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 2.7920 -4.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 41 49 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -0.74 $$$$ Molecule1159 junmei 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -1.4300 -0.7660 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.0230 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3510 0.9330 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 0.2040 -0.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1930 -0.6000 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.2260 -1.4510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8250 0.8370 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 0.7880 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7490 0.7660 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -0.0230 0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6760 0.6640 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -1.0000 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -1.6610 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -1.6020 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -0.2950 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7390 -0.9310 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 2.1420 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 2.6250 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -1.0820 -1.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -1.0460 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 1.4180 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 2.1360 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.7490 1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -0.0250 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -0.6010 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 0.1200 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -0.3070 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 1.3940 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 1.9460 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 1.9350 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 2.8990 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.2160 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.6240 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.0190 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -2.2010 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 -2.1900 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -2.9290 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -3.8220 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > -0.85 $$$$ Molecule1160 junmei 3D 45 46 0 0 1 0 0 0 0 0 1 V2000 -1.2770 0.7910 0.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -0.5760 0.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8180 -0.9960 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -1.3610 1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0230 -0.9850 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.1950 0.3630 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3050 -1.6610 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 0.2960 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7750 0.7360 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.0040 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3940 0.6070 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 2.5200 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 2.9250 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 2.9920 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 2.8330 -1.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 2.4700 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 0.4390 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 0.0650 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -1.8180 1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 -1.7130 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -2.7290 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -3.0470 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.6940 0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 -0.1270 0.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1170 0.3350 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -1.2210 -0.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7680 -1.6990 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.6550 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 0.2930 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6100 -0.1850 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.4660 0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0630 1.9890 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 0.9400 1.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3420 0.5020 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 2.0070 1.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 2.3590 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 2.3620 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 1.8910 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 0.7730 -0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 1.1930 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -2.2930 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.7460 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.8480 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -3.3130 -1.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -2.9280 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > -0.24 $$$$ Molecule1161 junmei 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.0790 0.6490 1.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.2780 0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7540 1.7880 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.2670 -0.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3940 0.8050 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -0.6570 -0.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3880 -1.4740 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.2410 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0170 -1.7310 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -0.1790 0.9150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3900 -0.7110 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.6310 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 1.0720 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 1.4280 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.2000 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 0.3290 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -2.2420 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.9150 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 0.0420 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.5620 -2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -0.4860 0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.8670 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.2740 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 2.7000 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.74 $$$$ Molecule1162 junmei 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 -0.4960 -1.5190 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.3570 0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8980 -0.3790 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 0.9270 0.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 1.7860 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.9230 -0.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2570 1.7470 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.4020 -0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9070 -0.4430 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -1.5880 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -1.6100 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -2.5130 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -0.4950 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -0.5900 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 1.1260 -1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 1.9630 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 1.0770 1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 1.8920 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -0.3710 -0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -1.1770 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 0.39 $$$$ Molecule1163 junmei 3D 74 80 0 0 1 0 0 0 0 0 1 V2000 7.0690 -0.7260 0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 -1.8360 1.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8530 -2.7480 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9710 -1.6730 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0330 -0.6810 1.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4450 0.3160 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -0.7830 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.8630 0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6220 -0.8630 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -1.1430 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.2460 -0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7280 0.7750 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 1.0980 -1.1450 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9240 0.8680 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.8230 -0.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8690 1.4580 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9140 -0.7060 -0.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1980 -1.3710 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 1.2050 -1.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2210 2.1260 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 2.4750 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 2.9710 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.2450 -1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.1550 -0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8070 -0.6390 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.9710 -1.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8570 -0.9640 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -1.2940 -2.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.4020 -3.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.5970 -3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -2.3270 -3.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -2.5680 -2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -1.7580 -1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7730 -2.4620 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -0.4070 -1.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8270 -0.2330 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.9660 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.0700 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 2.3090 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 2.4190 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 3.4230 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 3.3400 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 2.1320 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 2.1060 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 4.5350 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 5.3200 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 6.3260 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 5.3860 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 4.6810 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 -0.6000 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.6920 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.6100 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -0.8990 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1740 -0.9660 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2440 -0.8640 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -0.7100 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 -0.6670 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4500 -0.9810 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9230 0.3360 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8920 0.2650 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0530 0.8840 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2450 0.8860 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3150 -1.1380 1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1180 -1.1710 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 -0.9590 3.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 -2.2940 3.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -2.5670 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 -2.3690 4.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -2.9970 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -3.3740 -2.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 -1.9660 2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1620 -2.1030 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5350 -1.0650 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3130 -2.8280 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 71 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 70 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 50 1 0 0 0 0 35 37 1 0 0 0 0 37 43 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 49 1 0 0 0 0 42 43 2 0 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 50 51 2 0 0 0 0 50 56 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 53 65 1 0 0 0 0 54 55 1 0 0 0 0 54 63 1 0 0 0 0 55 56 2 0 0 0 0 55 58 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 59 60 1 0 0 0 0 63 64 1 0 0 0 0 65 66 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 71 73 1 0 0 0 0 71 74 1 0 0 0 0 71 72 1 0 0 0 0 M END > -3.57 $$$$ Molecule1164 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -0.3690 0.7370 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.3550 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -1.6140 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -1.8220 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.6670 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.5850 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 1.7580 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 2.7130 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 1.7000 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4700 0.4730 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 0.4370 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.7040 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -1.8370 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 -2.4940 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 2.8410 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 3.6270 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -2.9460 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -2.6900 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -2.8340 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -0.1770 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 0.4850 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 0.7330 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 1.2260 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.3350 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 -0.3080 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.6070 -2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -0.5530 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -1.0160 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9030 0.5750 -0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 1.0200 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.8330 2.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 0.5490 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 20 27 2 0 0 0 0 20 21 1 0 0 0 0 21 31 1 0 0 0 0 21 22 2 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.08 $$$$ Molecule1165 junmei 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 2.8950 -0.2480 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 0.1590 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -0.4380 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5900 -0.1920 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 1.3100 -0.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9240 1.8770 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 1.7820 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.0260 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 2.6590 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.5670 1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 0.8250 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 0.1810 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.3290 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 1.1420 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 2.2580 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -0.4710 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -1.5420 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 0.0350 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -0.1470 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.9840 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -2.0290 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.5770 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -0.9570 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.8800 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -1.9150 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -2.2440 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.5240 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 20 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.99 $$$$ Molecule1166 junmei 2D 24 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.7010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 1.2410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 1.4040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 2.4840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 24 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > -5.19 $$$$ Molecule1167 junmei 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -0.1390 2.2210 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 1.0950 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.3900 -0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8100 -0.4160 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.1610 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 0.2190 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.0320 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0010 -1.7120 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.7460 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -2.6510 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -2.0230 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.7450 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 -0.3890 2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -1.2030 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.1960 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 0.7980 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 1.0570 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.0790 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 1.7030 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.0980 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 0.7770 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.9390 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.3240 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.3100 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 2.0530 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.8170 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 0.7220 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 24 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.85 $$$$ Molecule1168 junmei 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 -4.8920 -1.0550 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -0.2290 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -0.5800 -0.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8860 0.6870 -0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7570 0.6770 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 0.7290 0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5580 0.6780 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.4640 -0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4140 -0.2690 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -0.5240 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5960 -1.5030 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -1.2430 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -2.5330 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -1.4580 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 -1.8240 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 -2.1040 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -0.0370 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 1.0560 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 2.0600 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 0.8720 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 2.0850 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 3.0100 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 2.0910 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 2.0400 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 2.8860 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 2.1230 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 0.1280 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -0.9560 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.3770 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -2.0130 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.7850 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -1.7720 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -1.7550 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -2.6900 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -1.6430 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.8200 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.8380 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 2.7470 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 2.0420 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 1.2730 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 1.6320 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 1.5320 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 -0.8350 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -1.6820 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -1.0720 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 0.0340 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 40 1 0 0 0 0 2 3 1 0 0 0 0 3 43 1 0 0 0 0 3 33 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 10 28 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > -3.48 $$$$ Molecule1169 junmei 3D 47 50 0 0 1 0 0 0 0 0 1 V2000 -4.8400 -1.3430 -0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -0.4340 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 -0.6450 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9780 0.6910 -0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9010 0.7100 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 0.8490 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8260 0.9980 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 -0.3720 -0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5020 0.4580 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -0.4910 0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5740 -1.5990 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -1.4530 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -2.5770 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.5680 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -1.8540 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -2.2940 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -0.1850 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 0.9830 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 1.9510 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.9100 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 2.2550 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 3.0070 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 2.6060 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 2.2050 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 3.0880 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.2030 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8620 -0.1140 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -0.7500 1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.0170 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -1.7220 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -0.7340 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -1.3290 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -2.2480 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -0.8570 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.7550 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -2.0110 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -2.6490 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 1.7380 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 2.6690 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 1.9380 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 1.0390 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 1.3340 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 1.2560 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.9210 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -0.0830 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -1.8060 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.1120 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 41 1 0 0 0 0 2 3 1 0 0 0 0 3 44 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 10 1 0 0 0 0 10 28 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -3.69 $$$$ Molecule1170 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 -1.7180 1.3500 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 0.0760 -0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6400 -0.9510 0.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5180 -1.9920 -0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5770 -3.0970 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.2780 -0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2500 -0.5040 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -0.5220 0.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3080 -1.3080 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 0.3620 0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7550 0.7710 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -0.1120 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 1.4670 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 1.4360 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 2.4080 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6850 1.5910 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.5570 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -0.3270 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.9030 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -0.4610 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -1.3590 -1.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -2.0420 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -0.7330 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -2.2020 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 -2.7380 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.9300 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 0.6310 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.6390 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 2.1640 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 1.4160 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.3110 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 0.1150 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 1.1900 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.0030 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -0.3900 2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -1.0160 3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 0.5110 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -1.8450 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.2870 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -2.3030 -2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -0.3680 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.0380 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -0.1430 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.2730 1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -2.9500 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -2.9150 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.1480 2.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 0.2360 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 0.7320 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 -0.7470 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 0.8390 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 2.4480 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 2.4110 -1.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 3.7920 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 3.9440 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 4.5970 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 3.8070 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 52 1 0 0 0 0 2 48 1 0 0 0 0 2 41 1 0 0 0 0 2 3 1 0 0 0 0 3 44 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 10 1 0 0 0 0 10 28 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 52 53 2 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -5.28 $$$$ Molecule1171 junmei 3D 60 63 0 0 1 0 0 0 0 0 1 V2000 -1.6560 -1.3870 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.1250 0.2630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6560 0.7700 -0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3680 1.9070 0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3640 3.0040 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.1200 0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0970 0.4360 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.2420 -0.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2480 0.9420 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -0.5570 -0.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6290 -1.1810 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.3930 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.8800 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8790 -1.9420 -1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -2.8930 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -2.1580 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -1.1320 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1530 0.0660 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 0.6880 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 0.4090 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 1.6020 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 2.0080 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 2.9580 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 2.5610 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 2.0880 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 2.8540 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 3.4710 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 -1.5180 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -1.6960 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -2.4400 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -2.1830 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -1.3460 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.4920 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -1.5360 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -0.5160 -2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.0650 -2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.6080 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.8000 -2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 1.9340 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 2.4490 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 2.4190 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 0.4910 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.1150 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 0.3560 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.9780 -1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 2.6670 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 2.6130 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.7300 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.3700 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -1.5030 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 0.8070 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 0.4940 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 1.1450 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 1.6280 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -2.3800 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -2.2330 2.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -3.7430 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -3.7670 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -4.5230 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -3.9300 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 55 1 0 0 0 0 2 42 1 0 0 0 0 2 3 1 0 0 0 0 2 49 1 0 0 0 0 3 45 1 0 0 0 0 3 36 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 10 1 0 0 0 0 10 29 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 28 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 55 57 1 0 0 0 0 55 56 2 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 0 0 0 0 M END > -5.35 $$$$ Molecule1172 junmei 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 -4.8920 1.0550 0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 0.2290 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 0.5800 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8860 -0.6870 0.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7570 -0.6770 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -0.7290 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5580 -0.6780 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 0.4630 0.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4130 0.2690 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 0.5240 -0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5960 1.5030 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 1.2420 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 2.5320 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 1.4580 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 1.8240 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 2.1040 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 0.0370 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 -1.0560 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -2.0600 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.8720 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -2.0850 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -3.0100 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -2.0900 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -2.0400 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 -2.8860 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -2.1240 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.1280 0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 0.9560 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 0.3780 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 2.0130 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.7840 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 1.7720 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 1.7550 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 2.6900 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.6430 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.8200 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -1.8380 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -2.7470 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -2.0420 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.2730 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.6320 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -1.5320 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 0.8340 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -0.0340 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.6810 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 1.0730 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 40 1 0 0 0 0 2 3 1 0 0 0 0 3 43 1 0 0 0 0 3 33 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 10 28 1 0 0 0 0 10 11 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 27 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 36 2 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > -3.48 $$$$ Molecule1173 junmei 3D 50 53 0 0 1 0 0 0 0 0 1 V2000 -5.0590 -1.1760 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 -0.3160 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -0.6110 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1190 0.6540 -0.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0140 0.6030 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 0.7390 0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7520 0.7190 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -0.4700 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0920 -0.3530 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -0.4540 0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1640 0.8940 -0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0340 0.9570 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 2.0930 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 3.0170 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 2.0880 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 2.0570 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.8940 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 2.1640 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.0120 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.9830 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 1.9630 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -0.1160 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -0.0560 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -0.0040 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -1.4790 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -2.2540 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -1.6520 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.5710 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.5170 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -2.5490 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.6690 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 0.0370 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -1.6760 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -0.5580 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.8100 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -2.0730 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -2.6040 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -1.7970 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -1.7150 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -2.7320 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 1.7940 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 2.6890 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 2.0330 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 1.1760 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2940 1.5300 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 1.4000 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.7820 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -1.6840 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.8770 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 0.0640 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 44 1 0 0 0 0 2 3 1 0 0 0 0 3 47 1 0 0 0 0 3 38 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 10 1 0 0 0 0 10 31 1 0 0 0 0 10 28 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -6.7 $$$$ Molecule1174 junmei 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 -3.9210 -0.6470 0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.1110 -0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5060 -0.2670 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6760 0.9390 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6130 0.9370 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 0.9070 0.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7840 0.9350 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 -0.3710 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5140 -0.2950 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -0.4780 0.2700 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8400 -0.6520 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.6560 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -1.5730 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -2.6030 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -1.6720 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 -1.8130 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -2.4980 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -0.3550 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.8530 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4780 1.8020 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 0.8320 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 2.1510 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 2.9800 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.3160 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 2.1270 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.0430 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.0970 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 -0.3670 -0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -1.6350 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -1.8540 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.4870 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -1.5250 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.4930 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -2.4150 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 2.1320 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.9820 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 2.4220 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 1.6220 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.7790 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 2.1910 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.4110 1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.4780 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 0.4270 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -1.3240 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -0.0910 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -0.2700 -3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.3930 -4.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 -0.4250 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6640 0.5070 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -1.3440 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2100 -1.0300 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -2.3670 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9620 -1.3050 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 2 38 1 0 0 0 0 2 45 1 0 0 0 0 2 3 1 0 0 0 0 3 41 1 0 0 0 0 3 32 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 46 3 0 0 0 0 46 47 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > -4.79 $$$$ Molecule1175 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.0400 0.1910 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -0.2890 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 0.5740 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.0010 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.6170 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -1.3910 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -1.8120 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -2.2340 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -3.3050 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 -1.6840 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -2.3410 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.9840 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 2.6960 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 2.5960 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 3.5530 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.0860 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.6510 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4830 0.3210 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.0350 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.1770 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.4010 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.72 $$$$ Molecule1176 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.0840 -3.0600 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -1.8740 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -1.5060 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -2.2510 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -1.5180 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.1140 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.9030 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.9760 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.8840 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 0.4940 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -0.8110 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -1.0670 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.5580 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 2.5130 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 1.6610 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 1.2780 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 0.2610 0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -0.4580 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 1.2560 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 0.2590 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.1000 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.8930 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -0.8190 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -0.3580 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 21 1 0 0 0 0 6 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.06 $$$$ Molecule1177 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 6.5690 -0.6600 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -0.6540 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -1.9960 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 -2.4050 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -2.6910 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -1.8620 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 -1.6820 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.8170 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -0.7120 0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0250 -0.5740 -0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0720 -0.3610 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 0.6400 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2800 0.5190 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 0.8150 -0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8670 0.9430 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -0.3940 0.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2880 0.1110 -0.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3220 1.5740 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 1.6730 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.2370 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 1.9950 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 2.9090 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 2.1460 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.1360 -2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.5370 -2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.7610 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.8740 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -0.7160 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 -1.9430 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 -0.0400 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 0.2720 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 0.8260 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 -0.7420 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -1.5950 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -1.4130 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -2.4950 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 -1.8340 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -2.1680 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -2.6430 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.7140 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.6340 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -0.8680 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 0.0840 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 1.8650 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 2.8330 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.7930 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.6000 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 0.5690 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1310 1.4750 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 3.1070 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 3.9560 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 3.2630 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 3.0940 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -1.0080 1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -1.0450 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.2290 2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.9660 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 54 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 16 1 0 0 0 0 16 40 1 0 0 0 0 16 34 1 0 0 0 0 16 17 1 0 0 0 0 17 24 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 29 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 50 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -5.27 $$$$ Molecule1178 junmei 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 6.5180 -0.5240 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 -0.4950 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -1.8190 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7880 -2.0770 0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -2.6050 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -1.7490 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -1.6320 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -2.6840 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -0.5630 0.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0340 -0.3640 -0.2380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2120 0.4800 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 0.9510 0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0940 1.1460 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.9010 -0.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0990 0.8690 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.3310 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3470 -0.0250 -0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2270 -0.1250 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 1.4700 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 1.6300 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.9440 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 2.0720 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.8850 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 2.4430 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -0.9580 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -2.1080 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 -0.4880 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1340 0.3470 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 -1.3020 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 -0.1790 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.5870 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -2.0190 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.3370 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.3000 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 -2.2660 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -0.8880 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -0.4380 1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -1.2660 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -0.6430 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.4740 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 2.2370 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 3.1670 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 2.2140 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 2.1790 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 2.8830 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 2.5390 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.7730 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 0.7370 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 1.6620 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.7710 1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.0540 2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.7000 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.8170 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 50 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 16 1 0 0 0 0 16 37 1 0 0 0 0 16 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > -4.43 $$$$ Molecule1179 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.6830 0.0000 0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 0.0000 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -1.3080 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -2.1440 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -1.4520 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -1.2610 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -1.2590 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -2.1460 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.0000 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 0.0000 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.0000 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.2610 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.1460 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 1.2590 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 1.3080 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.4520 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 2.1440 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.6 $$$$ Molecule1180 junmei 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 -2.7810 -1.2710 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.6050 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -1.2280 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -1.1520 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -2.2800 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.4860 0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5360 -0.5690 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 1.0090 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 1.1660 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.5560 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.5940 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 2.6550 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.4900 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 0.8670 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 0.9640 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.3090 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -1.1360 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -2.1760 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -1.1020 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -0.6050 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.87 $$$$ Molecule1181 junmei 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 2.0250 -2.1310 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.1210 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -1.2970 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.4760 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -2.1710 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 0.0180 0.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2070 0.0640 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 1.4620 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.7430 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 2.1210 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 1.4870 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 2.4410 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 0.3000 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 0.4360 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.4650 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.1260 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -0.2030 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -0.3050 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.2670 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.4230 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.0810 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 -0.5100 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.4260 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -1.2780 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.8270 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.06 $$$$ Molecule1182 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.6100 -2.3480 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -1.1870 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.0000 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 0.0000 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 1.1870 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 0.6830 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -0.6830 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.4060 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -2.4870 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -0.7040 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 -1.2450 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 0.7040 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 1.2450 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 1.4060 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 2.4870 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.3480 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.0000 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 0.0000 1.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.0000 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 1.2530 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 1.2670 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 2.1480 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 1.2670 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.0010 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.8870 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -0.0010 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -0.8900 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -1.2520 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -1.2640 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -2.1470 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -1.2660 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -4.11 $$$$ Molecule1183 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -0.0010 0.0080 1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.2360 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.5780 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 1.4040 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 0.3280 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.7650 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -0.9700 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -1.6040 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -2.4500 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.3480 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.0140 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 1.2150 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.2290 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 2.2350 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2260 0.8320 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.2490 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.5670 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -1.3970 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.3160 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 0.7630 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 0.9540 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 1.6030 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.4410 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 1.3560 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 2.0230 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -1.2210 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 -1.5970 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -0.6710 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -2.0620 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -4.85 $$$$ Molecule1184 junmei 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 2.3170 1.1960 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.7300 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -0.7340 0.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5560 -1.1240 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -0.8600 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -0.4700 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -1.9110 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.0700 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.1740 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.4650 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.4160 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.9630 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.8110 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.6100 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 1.3350 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.6590 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -1.5740 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -1.5110 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -2.6170 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -1.2130 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.94 $$$$ Molecule1185 junmei 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 -1.4530 2.3040 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 1.1420 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -0.0200 0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2070 0.3590 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -1.0690 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -1.9700 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.6800 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.4350 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -2.1790 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 -1.8960 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -0.2170 -0.8750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3370 -0.5540 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 0.8430 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.7560 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.4470 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 0.3200 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 -0.2900 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8490 0.0450 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.0860 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.5570 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 1.7590 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 2.4170 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 1.4420 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -0.6390 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 0.1180 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -1.0150 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.4590 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.18 $$$$ Molecule1186 junmei 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 0.1060 -2.2780 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.1870 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.0080 -0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8600 -0.0410 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 1.3040 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.5420 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.1180 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 1.1800 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.8520 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 2.1560 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 0.1820 0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6530 0.7150 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -0.9510 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -1.8680 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.6590 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.3840 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 0.4340 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -1.0210 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -0.9720 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -0.0710 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -0.0490 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -1.3580 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -1.4570 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -2.2300 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -1.3290 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 1.1270 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 1.0260 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 2.0580 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 1.1700 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.49 $$$$ Molecule1187 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0170 1.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 0.0340 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.1240 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 1.9280 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 1.1760 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 2.0040 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 0.1550 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 0.1950 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -0.9120 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0010 -1.6900 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.9660 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -1.7840 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -0.0520 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 0.9470 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.7520 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 0.9110 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.6890 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.1390 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 -0.1660 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.1600 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -1.9750 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.1250 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.9290 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -3.96 $$$$ Molecule1188 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.5690 -0.2730 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.1060 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.2160 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 0.3640 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.3390 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 0.5980 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.1150 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 0.2090 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -0.2410 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 -0.4240 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.3620 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -0.6450 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.5800 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 1.7570 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 0.1260 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.0140 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.5160 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 1.1950 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -0.8630 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 -1.2390 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -1.7530 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -2.8170 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -1.2630 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -1.9780 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 2.3460 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 2.5890 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.15 $$$$ Molecule1189 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 0.4850 -0.4630 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.2260 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.9760 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -1.7020 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -0.7780 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 -1.3460 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5260 0.1560 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 0.3080 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 0.8830 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 1.5900 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.6840 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 1.2300 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 0.4850 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.6120 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 0.2010 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -1.0890 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -1.8810 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -1.3720 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -2.3610 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -0.3700 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -0.5890 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 0.9160 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 1.6870 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 1.2020 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 2.2000 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -2.85 $$$$ Molecule1190 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6640 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -2.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 2.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.2370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.1810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > -0.99 $$$$ Molecule1191 junmei 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.1690 2.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 0.9920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 -1.3470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 1.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 2.6300 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 1.9450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -0.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -2.1850 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.9530 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 0.9710 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 0.9660 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -0.5000 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 18 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -3.03 $$$$ Molecule1192 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 -3.5150 -0.7230 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.5640 -0.6710 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6270 0.8370 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 0.9620 -0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3780 1.7380 -0.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0110 2.1890 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.3870 0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9990 1.4910 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -0.0300 -0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4750 0.0090 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.5440 0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0600 -1.8400 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.6650 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -2.6370 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -2.3100 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -2.6200 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 -3.1700 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -1.1970 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 0.1770 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.9570 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 0.5150 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 1.9770 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 2.6270 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 2.1510 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 2.3350 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 3.3620 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 2.2640 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 -1.5080 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 -0.8120 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.9930 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 0.0440 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.6870 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -0.8960 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.7420 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.2890 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -0.0600 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -0.8300 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 0.2810 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 2.3360 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 3.4220 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 2.2590 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.5870 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 1.0420 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 2.3400 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 2.2850 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 2.6870 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 3.2890 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.9140 -2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -0.9560 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.0450 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 -2.3670 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2090 -2.3510 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 -2.7180 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1030 -3.3330 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7590 -2.9920 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -3.3850 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4170 -4.3270 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 4 1 0 0 0 0 4 45 1 0 0 0 0 4 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -5.37 $$$$ Molecule1193 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -1.8920 1.3940 -0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 0.1530 0.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5310 0.3130 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 -1.0790 0.7950 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6520 -2.1320 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6300 -3.2060 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.3560 -0.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4930 -0.6510 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 -0.4960 0.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0600 -1.2420 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.3730 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4620 0.8810 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.0440 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 1.6030 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 1.5510 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 2.4820 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3530 1.7860 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.6260 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.3340 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.9460 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.4960 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 -1.4770 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.1710 -2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.9150 -2.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -2.2990 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -2.9070 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -2.9610 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7810 0.7290 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 1.5840 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 2.3040 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 2.0790 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.2870 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 0.2030 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.2770 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 0.1360 2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -0.3620 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -0.8210 3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 0.5440 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -1.8660 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -2.3720 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -2.2220 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -0.3600 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 0.1030 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -0.1490 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -2.1100 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.8210 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 -1.8740 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.7660 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 2.4830 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 2.4780 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 3.7630 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 3.6160 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 4.5830 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 4.0160 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 4 1 0 0 0 0 4 45 1 0 0 0 0 4 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -5.18 $$$$ Molecule1194 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 4.9880 -0.2520 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.1510 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2640 -0.4710 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 1.2880 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 1.6750 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 1.9240 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 1.3410 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 1.0480 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.3770 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.4230 -0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7170 0.3820 0.4460 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7110 0.1660 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -0.7870 -0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4280 -0.7420 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.7330 0.2580 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9020 -0.7680 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.5670 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9480 1.6830 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.4940 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 2.6420 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 1.7380 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 2.1120 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 2.4720 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 0.2320 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -1.2690 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -1.5720 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -1.5770 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -1.8470 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -2.7870 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -1.9970 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8980 1.0670 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 0.8640 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1540 1.8020 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 0.9520 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 0.0750 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -2.1040 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.2690 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -2.9280 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 -2.1070 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -3.0640 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.9730 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.1030 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.1200 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -0.8810 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 0.9690 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 0.4380 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 2.0330 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 0.8510 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 0.0510 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 0.4700 -1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2680 -0.1260 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7630 0.1620 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6360 0.5000 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4930 -1.1700 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 49 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 45 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 17 1 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -4.46 $$$$ Molecule1195 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.4950 -0.6200 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.2070 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -0.0030 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 1.0430 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 0.8390 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 1.8780 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 1.4410 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 2.3150 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 1.6950 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.2910 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.5800 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.0740 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 -0.9580 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -0.7580 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -1.7790 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -1.3530 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -2.2330 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -1.6000 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 0.0580 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 1.0060 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 -0.3520 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.3820 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -0.2760 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 0.3000 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.67 $$$$ Molecule1196 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.5670 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.6750 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.1370 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.3200 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 2.2760 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.7140 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 1.2090 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.5440 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -1.0180 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -1.1870 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -2.1530 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.5670 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.1870 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -2.1530 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -0.5440 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -1.0180 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 0.7140 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 1.2090 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 1.3190 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 2.2760 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.6750 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 1.1370 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -3.12 $$$$ Molecule1197 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.5720 -2.4040 0.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.2390 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.0890 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.0830 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.8430 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.7310 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.5450 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -0.5730 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 0.2510 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -1.3610 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.9600 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.4290 -1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.1950 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 0.8640 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -0.3910 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -0.9760 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -1.9000 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -0.2320 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -0.5200 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -1.1720 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 0.7410 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.6050 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.6450 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.8840 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.63 $$$$ Molecule1198 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 1.6610 -1.5620 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.4270 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.8890 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.9890 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 0.6520 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 1.8420 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.5130 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.3490 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -2.3220 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -1.8090 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 0.1480 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.0850 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -0.6370 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.2660 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.7760 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.4480 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 1.4810 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.2700 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.72 $$$$ Molecule1199 junmei 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 -4.0460 1.6700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 0.4460 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.2150 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1910 -1.2960 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 0.1350 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 0.1210 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.3200 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 1.2030 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.4350 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -0.0180 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -1.5200 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.0680 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.0170 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.4090 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.7240 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -1.7880 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -0.2800 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.5830 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -1.0130 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.1450 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.8760 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.3240 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 1.4410 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.9550 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 0.5160 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 1.9990 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3800 0.4160 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -0.4190 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -1.0360 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 -1.0620 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2210 0.2120 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -3.31 $$$$ Molecule1200 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 -4.5870 -1.1180 -0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -0.1710 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.3870 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 0.3810 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -1.3650 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.3230 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -1.0230 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 0.6820 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.7070 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.6910 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.7630 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 0.3150 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2990 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 0.3700 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.0680 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.6290 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -1.0750 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.0050 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -0.7520 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.9920 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.2410 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -0.1920 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6410 -1.2280 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 0.5180 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 1.2250 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 1.9280 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 1.2210 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 1.5380 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.58 $$$$ Molecule1201 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 -3.2350 0.6250 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.1760 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 0.9210 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.4490 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 1.9470 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.9540 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.5700 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 1.4140 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.4520 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -1.0730 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -0.9000 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.4450 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 0.0440 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -1.4810 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 0.2530 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.1930 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.3150 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 0.1030 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.6090 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -0.9530 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 0.5490 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -1.1230 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.5410 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -1.8420 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -0.9240 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.05 $$$$ Molecule1202 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -3.4300 -1.1480 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -0.2060 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.4130 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -1.3700 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.3850 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -0.4040 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 0.5790 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -1.1400 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.7680 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.8410 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -1.7400 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.2800 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.3070 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.2630 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.0600 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -0.0710 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 0.6910 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -1.0390 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.1730 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 1.9120 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.4380 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 1.1710 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.42 $$$$ Molecule1203 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 0.0010 2.4450 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2150 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 0.4620 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.1430 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 1.1820 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.4500 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.2030 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -0.9600 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 0.3450 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.1080 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.8300 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -0.5820 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -1.3450 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8580 0.0000 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -1.0620 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.4570 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.1500 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 1.1740 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.4540 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.2030 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.9670 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.3450 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.1050 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 0.8330 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -0.5800 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -1.3410 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 0.0040 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.0640 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.59 $$$$ Molecule1204 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.7030 -2.2930 -1.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.7030 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -1.7110 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -2.4830 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -1.9560 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.3610 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -0.4250 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.4180 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 0.0030 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 0.0950 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -0.7780 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.3340 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 1.2600 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.5770 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 2.1270 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.9820 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.9590 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -1.5170 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.4450 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.6590 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 1.6040 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 2.5470 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.4650 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 1.6340 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.56 $$$$ Molecule1205 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -2.1670 0.7850 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.2290 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.9190 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.9220 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.3650 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.0310 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 1.5860 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 1.5830 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.3460 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.9130 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.8930 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -0.1970 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2280 0.3310 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 0.3620 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -1.1850 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -1.1460 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.8470 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.5090 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.0770 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.8 $$$$ Molecule1206 junmei 3D 56 55 0 0 1 0 0 0 0 0 1 V2000 -6.9080 1.3550 -0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9410 0.3120 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 0.7900 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 1.8270 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 0.7790 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -0.0240 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -0.0190 -1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.0560 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 0.6080 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 1.5950 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.7440 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.2010 0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5210 0.3910 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 -0.3910 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.0870 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 0.5660 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -0.9380 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -1.8940 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -0.1490 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.8040 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.6120 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.2640 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 1.1890 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 -0.0140 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 -1.1590 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 1.0040 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 0.8490 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3760 0.1840 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3150 0.2950 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9050 0.9510 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8990 -0.7040 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3970 0.2380 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6370 2.2210 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2640 2.9120 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7190 2.1290 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4050 2.6150 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -2.0540 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -2.1300 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -2.5490 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -2.5850 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -1.5410 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -2.0010 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.3740 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 -2.2260 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 0.1100 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 1.0550 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3840 -0.2620 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -0.6290 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4900 -1.0090 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -1.7690 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2910 -1.3990 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8750 -0.8450 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1250 1.2180 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 0.3130 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9590 1.2360 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7560 2.0700 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 2 1 0 0 0 0 2 49 1 0 0 0 0 2 45 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -5.19 $$$$ Molecule1207 junmei 3D 56 55 0 0 1 0 0 0 0 0 1 V2000 -7.0240 1.2060 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 0.2370 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 0.8710 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 1.8420 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 1.0390 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 0.0350 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 0.2350 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -1.0260 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.4300 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.4750 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.3480 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.4090 0.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6090 0.0100 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -0.2910 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.8260 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 0.7590 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.8710 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -1.7750 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 -0.1750 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 0.7370 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -0.6710 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.2220 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 1.1690 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 -0.0600 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -1.1730 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 0.9230 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9240 0.7900 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 -0.1020 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4460 0.7190 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5360 0.6760 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0680 -0.1710 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1280 1.6030 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5320 2.0090 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 1.9250 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2490 2.9220 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1680 2.0600 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.1500 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -2.7200 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 -2.4820 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 -2.3870 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.8720 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.3990 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -1.9100 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -2.3800 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5390 -0.9770 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 -1.8140 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4900 -1.2900 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 -0.7340 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6120 -0.2350 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -1.0330 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 0.6010 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4980 -0.6190 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5840 1.7990 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8440 2.3790 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0340 1.0530 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3710 2.4810 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 1 2 1 0 0 0 0 2 49 1 0 0 0 0 2 45 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -5.19 $$$$ Molecule1208 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -0.0010 -1.8570 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 0.1360 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -0.5250 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.9730 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 0.6770 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.2460 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 1.3440 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -0.4490 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -1.1350 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.9960 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9280 -0.0210 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 0.1330 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -0.5300 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.9690 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.6750 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 1.2410 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.3470 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -0.4490 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -1.1380 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.9920 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -0.0190 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.3 $$$$ Molecule1209 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.4360 1.9560 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 0.7290 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.1200 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 0.4720 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -0.9730 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -0.6380 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -1.2750 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -1.2330 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 0.5040 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 1.1200 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 1.1230 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 0.0870 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 0.0580 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 0.7550 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.8220 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.3600 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -0.8200 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 0.5160 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -1.0780 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.83 $$$$ Molecule1210 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.6610 1.2720 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 0.4260 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 0.7300 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.0500 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.6800 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 0.8330 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 1.1060 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.6120 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -0.4910 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -0.3880 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -1.2840 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 -0.7570 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.9270 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -1.7240 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -1.0440 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -0.9930 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.19 $$$$ Molecule1211 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.7980 2.1860 0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 0.9830 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 0.3600 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 1.1650 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -0.2080 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.5380 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -0.9400 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -1.3710 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 0.2420 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 1.0880 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.6030 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.4150 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.2230 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 0.6710 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.0340 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -1.5250 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -1.4880 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.83 $$$$ Molecule1212 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 3.1730 1.0330 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 0.1840 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -0.0810 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 0.3950 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -1.1570 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.4720 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 1.5220 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.0700 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.3780 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 0.8940 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -1.0760 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -1.0990 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.6290 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -1.5570 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.0770 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 1.0420 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 2.1210 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 0.5830 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 -0.6130 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -0.3890 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -1.6790 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -0.3500 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.33 $$$$ Molecule1213 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.4670 2.0740 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 0.9010 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.1380 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 0.3870 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -0.8070 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -0.9390 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -1.4900 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -1.6450 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -0.2610 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 0.5580 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.5560 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 2.5870 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 1.2290 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 2.0000 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.0980 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -0.3490 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 -1.0980 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -2.1190 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.7740 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -1.5740 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -1.83 $$$$ Molecule1214 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 0.2600 -2.0800 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -1.0550 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.6210 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 -0.4560 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 -1.4150 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.6600 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 1.4820 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.5100 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.9120 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.2280 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -0.8940 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.4830 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.5360 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.2130 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 1.1160 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -0.1650 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.28 $$$$ Molecule1215 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.5130 1.4790 -0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 0.4750 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 0.6070 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.0160 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 1.6450 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 0.1810 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 0.7950 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.3110 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.8670 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -0.9030 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 -0.8030 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.4940 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.4100 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 0.52 $$$$ Molecule1216 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.4300 2.0780 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.8500 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 0.0310 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -0.9430 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.5420 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.1760 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -0.7700 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 1.1540 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.9590 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 1.7560 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 1.7100 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -0.9510 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -0.3680 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.1650 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -1.8940 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.1470 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.8800 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 0.6760 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.1410 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 0.8700 0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.7750 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -0.4520 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.7390 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.7990 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.6 $$$$ Molecule1217 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.0300 -1.1490 1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -0.4620 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -0.7260 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -1.7840 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -0.1410 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -0.3820 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.9610 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 1.1100 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.3770 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 1.7100 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 1.3300 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -0.7620 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 -0.5420 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -0.1960 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -1.8270 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 0.6510 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 0.7330 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.4260 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.5980 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.42 $$$$ Molecule1218 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.9100 1.0610 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 0.0290 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 0.0050 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.8780 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.8950 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -0.0290 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.0640 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.2280 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.0390 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.5150 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 1.0410 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.2320 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.5120 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -1.0550 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -2.0450 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 0.22 $$$$ Molecule1219 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.2810 -1.4600 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.6320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.4900 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.4900 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.9350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 1.8680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 1.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -0.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -0.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.3530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -2.4670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.28 $$$$ Molecule1220 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.9220 0.0040 0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.0010 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.2550 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 1.3020 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 2.1490 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 1.2340 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.0040 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 0.8940 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.0020 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 -0.8800 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -1.2600 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -1.3110 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.2450 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -2.1490 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 0.0010 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -0.8940 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 0.8900 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.0040 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.24 $$$$ Molecule1221 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.4740 1.5810 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.3470 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -0.0430 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 0.0690 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -0.7160 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.7240 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -0.7890 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.0530 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 1.0580 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 0.1270 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.6680 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 -0.1090 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 -0.7410 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.6700 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -0.9020 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.1290 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -1.4760 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.6880 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.9050 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -2.2560 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 2.4470 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 3.3530 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 2.6630 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 2.1160 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.88 $$$$ Molecule1222 junmei 3D 19 18 0 0 1 0 0 0 0 0 1 V2000 -1.5680 1.3210 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 0.4980 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -0.3820 -0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2800 -0.2380 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.0080 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -0.6600 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -0.1530 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 1.4430 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.6390 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.6070 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.1320 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.8670 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -2.4730 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.0800 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.1320 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 0.3620 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 1.1580 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.6000 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.4340 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.67 $$$$ Molecule1223 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.9780 1.0040 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 0.2950 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.4960 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 1.1510 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 1.1760 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 1.3730 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 2.1230 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.5380 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -0.8270 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -0.6340 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -1.4950 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -1.3070 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.7780 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.6910 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -0.6590 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.7660 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.12 $$$$ Molecule1224 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.4550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 0.5050 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 1.2520 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.6210 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -1.4670 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.2490 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.9610 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.0130 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -0.8260 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.3110 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.8260 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 0.5050 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 1.2520 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.6210 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.2510 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -0.9620 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.4680 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 0.0140 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -0.3110 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 0.8270 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -0.8250 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.3 $$$$ Molecule1225 junmei 3D 52 54 0 0 1 0 0 0 0 0 1 V2000 -1.0250 1.4160 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 2.2790 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 3.2930 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.9920 -2.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.2540 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.6430 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.2380 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 1.5160 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 2.0710 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 2.0170 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 2.6930 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 3.1040 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.7740 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 3.2330 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.8970 -1.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.2530 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 -0.4250 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6780 0.3590 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -1.6080 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0130 -1.7290 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 -2.6340 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -3.5420 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0230 -2.4820 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -3.2760 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -1.3000 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -1.2060 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 0.1070 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.4550 -1.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -0.7180 -0.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4370 -1.1540 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -1.5180 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.2380 -0.4620 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5340 0.6310 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 -0.4280 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -1.1710 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 0.4030 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 0.2590 3.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7890 -0.7940 3.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 0.7260 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5860 0.7470 2.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 1.6430 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 2.0940 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 1.4170 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 2.3590 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.4030 -2.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 -1.7930 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.3690 -3.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -1.9940 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 -2.9110 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -3.6400 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -2.9560 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -3.1700 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 31 45 1 0 0 0 0 31 49 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -5.24 $$$$ Molecule1226 junmei 3D 56 58 0 0 0 0 0 0 0 0 1 V2000 -0.2980 0.4600 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.0290 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 0.2020 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.1110 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.6020 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 2.1270 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 2.3810 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 2.4950 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.6430 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.2930 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.6720 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -0.7860 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 0.7560 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.0980 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -0.8600 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -1.2810 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1390 -1.2990 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 -2.0380 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1320 -0.7780 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 0.1550 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 0.5390 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 0.5950 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.3200 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 -1.2360 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1010 -0.3850 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1070 0.6460 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6370 -0.4200 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -0.8580 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0390 -0.8180 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 -1.8820 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0830 -0.2110 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.1170 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.2000 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 0.1090 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 0.4510 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -0.1210 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0670 -0.9700 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.4020 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 1.5480 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0870 1.9930 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 2.1270 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 2.9990 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 1.5780 -1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 2.0330 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4720 -0.1510 1.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 -0.5880 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 -0.0900 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 0.6580 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0780 -0.5530 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0160 -0.1570 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0700 -1.5340 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0010 -1.8890 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8490 -2.0620 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 -2.8270 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6370 -1.6010 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7060 -2.0310 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 43 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 46 55 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 M END > -8.6 $$$$ Molecule1227 junmei 3D 66 66 0 0 0 0 0 0 0 0 1 V2000 0.7810 -1.0180 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -0.6210 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.1790 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.4430 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -0.9360 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -0.3600 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -2.0000 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -0.5780 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -1.1570 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 0.4840 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 -0.8870 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 -0.3090 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -1.9500 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 -0.5270 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 -1.1050 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0240 0.5360 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1800 -0.8360 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0620 -0.2590 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -1.8990 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5170 -0.4740 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6400 -1.0510 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 0.5890 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6810 -0.7820 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5780 -0.2030 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6210 -0.5180 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 -1.8450 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -0.5020 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.2640 -1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 0.8920 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 1.7590 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 3.1500 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 3.8300 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 3.6870 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 4.7550 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.8400 -2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 3.2550 -3.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 1.4500 -2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.8160 -2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 1.2930 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.8980 2.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.2340 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 0.1410 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -0.8440 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 0.2330 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.2220 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 2.2040 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 1.0920 2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 1.1950 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 1.2930 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 2.0520 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.0830 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0030 -0.2160 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -0.9450 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 0.0120 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 0.1530 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6770 0.8650 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9260 -1.2670 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1410 -1.4090 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3540 -2.1210 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2430 -1.1710 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0320 -1.0290 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8200 -0.3200 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0680 -2.4470 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0000 -2.3580 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5080 -3.3060 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2980 -2.5960 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 37 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 63 64 1 0 0 0 0 M END > -5.11 $$$$ Molecule1228 junmei 3D 54 54 0 0 0 0 0 0 0 0 1 V2000 -1.2770 1.5420 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 1.3500 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 0.6330 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 2.3080 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 0.8680 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 1.5820 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -0.1070 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 0.7470 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 0.0370 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 1.7210 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0440 0.2600 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2810 0.9690 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8350 -0.7150 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2430 0.1410 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0110 -0.5680 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4570 1.1150 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4800 -0.3450 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3210 -0.4230 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2860 -1.3250 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7320 0.3610 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 0.5520 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.6530 2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -0.6190 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -0.6180 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -1.8470 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7710 -1.8750 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -3.0630 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -3.9980 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -3.0640 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -3.9990 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -1.8480 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -1.8780 2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 0.5560 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 0.6560 -2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.5490 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 1.3610 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.6490 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 2.3220 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 0.8720 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 1.5810 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.1050 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.7550 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 0.0500 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 1.7310 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.2620 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2840 0.9650 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -0.7160 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 0.1460 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9950 -0.5580 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 1.1220 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 -0.3470 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2820 -1.3290 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7340 0.3540 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3110 -0.4230 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -6.14 $$$$ Molecule1229 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -2.3880 -0.4730 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.6990 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 1.0970 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 1.4510 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 0.3810 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.3170 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.0500 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.5960 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -1.5010 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.1420 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9050 -1.0090 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.4270 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.7830 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 0.1580 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.6180 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.9060 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -0.3360 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 0.5060 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -1.0700 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.7940 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -0.4820 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 -1.5360 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 0.7870 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.5670 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 1.1610 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 1.5500 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.46 $$$$ Molecule1230 junmei 3D 66 66 0 0 0 0 0 0 0 0 1 V2000 0.7520 -1.5850 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 -0.6110 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 0.3050 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.9290 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.3220 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -1.2230 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -0.0090 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 0.7890 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 1.6860 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.4730 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 1.0800 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 1.4520 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 0.1460 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 2.0740 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5130 2.2080 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.6310 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 3.4530 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 3.3420 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5880 4.3320 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 4.4830 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 5.3010 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 3.8530 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 4.1530 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 3.6070 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 5.1600 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7370 4.2180 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.8060 1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -3.2270 2.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -3.6200 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -3.5340 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -4.0710 -1.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -3.9750 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -4.8140 -1.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -5.2420 -2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -5.0340 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -5.6340 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -4.4390 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -4.5670 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -3.0640 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.7030 -1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -3.0540 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -2.4590 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -2.7320 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.8550 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.9290 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -0.6150 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -0.5930 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -0.2390 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.8290 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -0.5960 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -0.4740 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4990 -0.1110 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 -1.5430 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 0.1850 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 -0.0600 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6590 -0.2550 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2190 1.7150 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 1.9760 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6420 2.2220 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2810 1.9970 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0510 1.7410 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6270 3.3010 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 2.4200 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1980 2.1200 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 3.5000 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 2.1710 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 37 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 1 0 0 0 0 57 63 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 59 60 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 63 64 1 0 0 0 0 M END > -6.64 $$$$ Molecule1231 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -1.6830 -1.1120 0.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.4830 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -0.7940 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 0.6020 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.9340 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.7400 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -2.0070 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -0.1930 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.8820 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 -0.4990 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -0.5080 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -1.5870 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -0.1240 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 0.1440 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 1.2250 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.0850 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -0.2410 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -0.8320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.7050 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 0.5550 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.4920 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 0.9030 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 1.5750 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 1.2510 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 1.6730 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 2.5440 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.28 $$$$ Molecule1232 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.0020 -0.7870 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.4440 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 0.1570 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -1.3770 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.3010 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.3440 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 1.1950 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 0.7460 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.3540 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 1.3600 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.4350 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -1.0060 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.0860 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 0.0650 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4940 -0.7860 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.7150 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1680 0.6200 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 0.1030 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 1.2660 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -0.3250 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -0.6930 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 0.5210 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -1.1190 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.89 $$$$ Molecule1233 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.6250 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.1270 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 0.7860 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.5800 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 0.9530 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.7870 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.3720 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.1410 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.2710 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.8140 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -0.9980 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.7490 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -0.6050 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2170 -1.4700 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.1300 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 0.7910 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.5740 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.9540 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 1.7870 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.3750 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 0.1390 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -0.2750 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.8110 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -0.9980 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.7480 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.6030 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -1.4720 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.85 $$$$ Molecule1234 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 1.5830 -0.4030 -0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 0.7260 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 1.6380 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.6920 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 0.7520 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.7670 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 1.6610 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.4650 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.4860 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.3820 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -0.3980 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -1.2710 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.5050 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.3880 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -0.4680 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -1.3520 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 0.4170 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -0.5440 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.99 $$$$ Molecule1235 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.6120 0.1250 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.0770 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 2.0550 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 1.1550 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 0.6900 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 0.7410 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.4140 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 -0.7200 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.4620 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.9120 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.8760 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -0.1030 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -1.8550 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.8030 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -0.0660 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.4820 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -0.9400 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > -1.37 $$$$ Molecule1236 junmei 3D 43 44 0 0 0 0 0 0 0 0 1 V2000 2.9340 -0.1450 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.9900 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.8380 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 1.2380 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 0.6790 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 -0.1730 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 0.4250 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0900 1.8890 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 2.7410 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 2.1430 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5330 1.5790 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 1.3340 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9080 0.7360 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1580 2.4510 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -0.1580 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 0.8370 -0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -1.3260 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -1.3080 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 -2.5110 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -2.5250 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -3.7340 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -4.6510 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.7690 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -4.7140 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -2.5720 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -2.6270 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.1770 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 0.6850 1.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.0660 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.0290 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 1.9610 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 1.0710 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 0.8500 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 1.4060 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 1.9780 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 1.2170 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8200 1.6480 -2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 0.4640 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4030 0.3190 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 -0.1020 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6400 -0.6840 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 0.0880 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -0.3570 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 2 0 0 0 0 33 42 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 M END > -5.64 $$$$ Molecule1237 junmei 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -1.3120 1.4970 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 1.3060 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 0.5970 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 2.2670 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 0.8110 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 1.5180 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -0.1660 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 0.6900 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -0.0130 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9480 1.6650 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 0.1900 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8320 0.1110 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -0.7910 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 0.8890 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 0.5050 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.6060 2.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -0.6680 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -0.6680 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.8960 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.9250 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -3.1130 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -4.0480 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -3.1130 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -4.0490 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.8970 1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.9270 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 0.5050 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.6070 -2.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.4940 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 1.2990 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.5860 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 2.2580 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 0.8090 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 1.5200 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 -0.1660 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.6830 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.0240 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 1.6560 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0440 0.1880 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 0.1060 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 -0.7910 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3510 0.8910 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -4.4 $$$$ Molecule1238 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 0.3370 -0.5250 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -0.4140 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 0.3980 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.3490 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -0.2010 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -1.0190 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 0.7410 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -0.1710 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.6440 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -1.1150 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 0.0390 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 0.0560 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.9860 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 -0.7750 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 0.4940 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 1.6360 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.2750 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.0320 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -1.8860 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -1.2490 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -2.2530 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 -0.1660 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 1.1380 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 1.9740 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 1.3580 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.3720 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8220 -0.3810 0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 0.4240 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.72 $$$$ Molecule1239 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 0.0780 -0.2830 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.8370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -1.4500 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -1.4520 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.2960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.9110 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.9140 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 -0.2700 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 -0.8850 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.8870 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8640 0.8610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 1.4780 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 0.4380 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 1.4800 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -1.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -2.2610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -0.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.2280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -2.3070 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 -0.6270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -1.2420 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8410 0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8180 1.2330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 1.5720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 2.6480 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 0.9740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 1.6160 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > -3.48 $$$$ Molecule1240 junmei 3D 56 55 0 0 0 0 0 0 0 0 1 V2000 -5.7250 0.5520 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1390 0.5500 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4400 0.8980 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5660 1.2090 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6750 -0.8700 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -1.5320 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7570 -0.8570 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3490 -1.3920 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7760 -0.7210 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2680 -1.4360 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9300 -2.7930 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5040 -3.4790 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6880 -3.1480 2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0130 -2.7670 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0140 1.6520 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 2.7320 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 1.5780 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 1.0840 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 2.5890 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 0.8000 -1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.2940 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -0.2150 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.7430 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 0.2570 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.7580 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.0410 -2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 0.4120 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.0730 -2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -0.0200 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -0.4990 -3.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 1.0130 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.7690 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.2570 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.7840 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -0.8280 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -1.3470 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 0.1870 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.5730 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -1.0560 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -2.5850 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 -1.6440 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5720 -2.7250 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.5410 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1420 -0.5370 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 -0.8950 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 -1.1880 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 0.8860 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 1.5390 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 0.8740 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 1.4210 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7820 0.7590 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 1.4620 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 2.8260 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4970 3.5030 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 3.1900 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0100 2.8020 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -3.9 $$$$ Molecule1241 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.1730 -0.5120 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 0.6780 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 1.0480 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 1.4390 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 0.4070 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 1.3470 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 0.0220 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.6000 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -1.5540 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -0.2200 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -0.8240 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 0.1170 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -1.5430 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.2130 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.5630 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.6320 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 0.6770 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 0.4240 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 1.0470 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 1.4560 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.24 $$$$ Molecule1242 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0010 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.9640 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -1.5550 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.6440 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.3580 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2490 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.1750 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.4850 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.3380 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.1240 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.8510 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 0.9620 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.5540 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 1.6420 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 0.3580 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.2500 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 1.1750 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 -0.4840 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.8490 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -1.3370 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.1250 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.62 $$$$ Molecule1243 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.8110 -0.7960 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -0.8640 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -0.9230 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 -1.7800 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.3210 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.4270 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.2420 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 0.0960 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 0.9500 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.8050 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.0120 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.2590 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.2030 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 1.2280 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.1350 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 0.9420 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.8230 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.1990 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.66 $$$$ Molecule1244 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.3710 0.6440 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -0.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.8070 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.8070 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.3420 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.3420 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.1470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 0.5030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -0.7770 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 -0.7770 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -0.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -0.7450 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 0.5620 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -0.7450 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.39 $$$$ Molecule1245 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 1.6460 -0.6900 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -0.8280 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -0.9870 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.7030 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.4040 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 0.5630 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.2870 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.2040 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.6640 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 0.0500 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.0880 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.1980 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.7550 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.3240 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > -0.49 $$$$ Molecule1246 junmei 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 1.3540 0.1440 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 0.5140 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.1040 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 1.1020 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -1.3430 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -1.3410 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -0.3890 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 0.1950 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -1.3020 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 0.1940 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.0370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 2.2380 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.6170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.5560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 2.6180 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 1.1180 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -1.1580 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -0.7540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.5120 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -2.4950 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -2.7030 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -0.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -1.5720 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 2.0500 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 1.6780 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > -1.78 $$$$ Molecule1247 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 0.8920 0.3320 -1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.5030 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -1.0890 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.1860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 0.3200 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.8680 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 1.0310 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.5940 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -1.1370 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 0.0070 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -1.3060 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.0880 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 2.2510 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 0.5820 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 1.3770 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 2.3820 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 0.8720 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 1.4860 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -0.4300 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -0.8180 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -1.2270 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 -2.2270 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.7240 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -1.3570 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -2.67 $$$$ Molecule1248 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 0.1850 -1.1640 -0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -0.2290 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.7890 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -0.2920 -1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -0.5720 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -1.5820 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -0.5300 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 0.4120 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 1.4250 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 0.1500 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 0.3680 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.2450 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -2.3370 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.0110 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 0.5350 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -0.3350 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 0.9340 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.2560 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.8130 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 0.2700 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.5790 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.0720 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 0.9940 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.92 $$$$ Molecule1249 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.4770 -1.1970 0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -0.4130 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.6540 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 0.6520 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.7510 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -0.5320 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -1.8130 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 0.0640 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.1580 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.1940 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 1.1290 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.0450 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -2.0210 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 0.3180 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 0.1710 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 0.7960 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 1.2430 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 2.1950 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.7860 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 1.4230 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.82 $$$$ Molecule1250 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.1150 1.1400 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.6860 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.4580 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -0.2310 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.4800 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 -0.2750 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 1.4200 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 0.0320 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 0.7860 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.1020 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.9140 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 0.3610 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.8720 0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -1.1520 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -1.6010 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -1.5910 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -1.3680 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.72 $$$$ Molecule1251 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.4480 -0.6500 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.4180 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.4060 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -1.3230 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -0.1150 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.9390 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 0.7920 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 0.0780 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 0.2950 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 1.2690 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.4530 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 1.0650 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 2.1600 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -1.1890 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -1.3980 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -1.0500 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -2.0390 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 0.3140 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.2270 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 0.0630 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > -1.52 $$$$ Molecule1252 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -0.3190 0.1650 1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.0340 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.9770 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 0.7810 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 0.0010 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 0.9800 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -0.7530 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -0.2900 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -1.2530 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 -0.3790 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -1.1660 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 0.5710 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -0.6140 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 0.7890 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 0.5910 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.7720 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 0.7830 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.7300 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -1.8880 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -0.3860 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 0.9610 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 1.2570 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 2.2840 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 0.2250 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 0.4590 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -1.1120 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 -1.9090 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -1.4150 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 -2.4560 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 2.0000 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.7450 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.16 $$$$ Molecule1253 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 1.9460 -0.8380 0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -0.0470 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.3110 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 0.7990 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -0.9050 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -1.2070 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.8010 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.1760 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.1510 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -1.1460 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -2.0060 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -1.4900 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -0.6460 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 1.0480 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.4840 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 0.7560 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 1.8050 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -0.3660 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -1.1100 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4330 1.0820 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 1.2680 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.7630 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 1.2690 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.92 $$$$ Molecule1254 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 1.1560 -0.5780 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.6120 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 0.7170 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 1.4830 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 0.6080 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.7090 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 1.4800 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.5820 0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -0.8850 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -1.8110 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -1.0620 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.1940 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 1.0990 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.1780 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.4250 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.8850 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.8100 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -1.0650 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 0.1920 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -0.1830 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.4260 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.0960 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.77 $$$$ Molecule1255 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 0.7650 0.0290 1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 0.0390 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 0.9370 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.8450 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.0330 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 0.9150 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -0.8640 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 0.0480 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -0.7350 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 0.0350 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 1.2550 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 2.1900 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.2590 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 2.1970 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 0.0440 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.0480 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.1750 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 -2.1090 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.1810 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -2.1200 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -0.71 $$$$ Molecule1256 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -0.6720 0.8050 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -0.3000 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -0.0990 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -1.2180 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 -0.5070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.8090 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.3000 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 0.6760 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 0.5150 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 0.7290 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.6590 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 0.6690 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -0.4420 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.3450 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -1.3820 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 -0.5010 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.3760 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -0.6130 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 0.7380 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.5910 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 0.8910 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.6200 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.42 $$$$ Molecule1257 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 1.0730 -0.0010 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.0010 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.8900 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -0.8920 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.0010 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 0.8910 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.8890 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 0.0010 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -0.0010 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -1.2180 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.1560 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -1.2170 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.1520 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.0010 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 0.0010 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 1.2180 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 2.1530 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 1.2170 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 2.1550 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.33 $$$$ Molecule1258 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.3330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.0890 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.0890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -1.0840 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -1.0840 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.4580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.0890 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.0890 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -0.4540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 0.1530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.0840 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.0840 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.09 $$$$ Molecule1259 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 0.2560 -0.6770 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 0.3520 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.0770 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 0.8710 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 -0.2800 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.9970 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 0.4960 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.7930 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.0850 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.3430 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.0990 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 0.3200 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -0.5270 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.85 $$$$ Molecule1260 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.8620 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -0.3800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.0100 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.0110 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 0.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.1850 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -0.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.1860 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -1.1680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 0.4890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 0.15 $$$$ Molecule1261 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -0.5690 1.1100 0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 1.8860 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 2.8820 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 1.3900 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 1.9940 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 2.5080 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 2.5570 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 0.9990 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 1.5100 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 2.6290 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.6970 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -0.6970 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.3350 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.3740 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -0.6600 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -1.1690 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.6590 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 1.1680 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 1.3340 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 2.3740 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -1.5100 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -2.6290 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -1.1090 -0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.8850 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -2.8810 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -1.3890 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -1.9940 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -2.5580 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -0.9990 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -2.5080 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.35 $$$$ Molecule1262 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -1.6850 -0.0590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.2190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 0.7890 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 0.7900 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -1.6750 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -1.6740 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 -0.8870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 0.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 2.0760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 0.5690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 1.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 2.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.2570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 2.0430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -0.0890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -1.1070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.1440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 -0.7810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -1.5870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -0.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -1.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.35 $$$$ Molecule1263 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.4470 0.0340 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 -0.3320 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -0.9200 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.9180 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 0.9310 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 1.5220 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 1.5250 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 0.6530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -0.8620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -2.0620 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.6850 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 2.3930 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 0.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 0.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -0.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 -1.7180 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -2.4590 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -2.32 $$$$ Molecule1264 junmei 3D 38 37 0 0 0 0 0 0 0 0 1 V2000 -4.0070 0.7110 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -0.3400 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -1.2800 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -0.4700 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 0.0110 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 0.1390 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6410 0.9360 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9350 -0.7920 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 1.0310 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 2.2020 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.0220 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -0.6200 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 0.4840 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.9520 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -1.4570 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -1.7050 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.1860 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 0.3430 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.5340 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -1.1600 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -1.7510 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -1.8360 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -0.4460 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 0.2680 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.2050 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.2790 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -0.4330 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 1.0400 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 0.9920 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 1.5870 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.6640 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 0.0170 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 -0.5220 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1370 -0.6990 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2450 0.7750 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.4930 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 1.3040 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 0.0690 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.1 $$$$ Molecule1265 junmei 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 -3.6410 0.2580 1.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 1.4730 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 1.7800 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 2.2450 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2040 1.3550 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 0.6020 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 1.0770 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4210 2.3170 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.8440 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 -1.9310 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.8020 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -0.1330 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -1.7990 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -0.3450 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.6350 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -0.2610 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -1.3420 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -2.3130 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -1.4580 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.8730 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.5820 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.1070 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -0.8080 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 0.0070 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.7480 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.6070 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 -0.6590 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -1.4100 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8380 0.7470 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 0.7900 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 1.5490 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.9550 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7300 0.1630 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 0.9390 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 1.9190 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.8 $$$$ Molecule1266 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -3.2160 -0.2870 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 1.0240 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 1.6510 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 1.4660 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 0.9930 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 0.5700 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 0.3890 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 2.0080 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -1.0460 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 -2.2660 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -0.4500 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 0.3450 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -1.2260 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 0.1110 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 0.8570 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.5930 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.9970 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -1.7190 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -1.5130 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -0.4550 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -1.2840 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 0.3150 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.1160 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.9530 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -0.6520 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 0.6440 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 1.3720 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 1.1470 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8870 -0.4660 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -0.0400 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.9200 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -1.2310 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.39 $$$$ Molecule1267 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -2.7260 -0.3080 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 1.0020 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 1.4670 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.6110 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 0.9600 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 0.3730 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 0.5140 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 1.9750 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -1.0920 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -2.3090 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.5300 1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -1.3230 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 0.2590 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.0270 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.4810 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.7960 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -1.0760 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 -1.5590 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -1.8250 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.5300 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 0.2480 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.3500 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 0.0290 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -0.7280 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.9130 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 0.4220 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 1.1820 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 0.8230 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 -0.4520 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.71 $$$$ Molecule1268 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -2.1520 -0.4890 -0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.7950 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 1.1700 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 1.4940 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 0.7150 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 0.0360 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 0.3550 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.7060 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -1.1640 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -2.3920 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -0.4580 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -1.1830 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.3180 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 0.1710 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 0.7210 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 0.8700 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -0.8930 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.4710 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -1.5710 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.2800 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.4280 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 -1.0840 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.4230 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.3060 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -0.2610 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 0.7360 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.31 $$$$ Molecule1269 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.5450 0.5360 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.6590 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -1.0440 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -1.4180 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -0.3850 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 0.3530 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -0.0090 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -1.3100 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.1810 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.4030 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.4450 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 1.1740 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.2300 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -0.3560 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -0.8980 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -1.0790 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.5570 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 1.0740 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.2950 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -0.2620 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.7730 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 0.4020 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.9990 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.75 $$$$ Molecule1270 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.0000 0.7740 0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -0.3470 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.5020 1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.2510 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -0.0910 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 0.7980 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.0580 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -0.9480 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.1470 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 2.3400 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 0.1300 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 0.6640 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 -0.5310 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -0.7160 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -1.4510 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.2440 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 0.1400 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 0.6880 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.8470 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4730 -0.5070 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.28 $$$$ Molecule1271 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -2.4560 0.2900 0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 0.0530 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 0.9230 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -0.1260 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.1870 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -1.0340 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -2.0490 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -1.3810 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 0.6990 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.0840 -1.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 0.7060 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.2390 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 1.2300 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.7180 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -1.2410 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.2510 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.7100 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -1.1080 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.2860 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -0.0400 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 -0.9120 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 0.1530 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.1920 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 1.3940 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 1.0240 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 2.0550 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -0.96 $$$$ Molecule1272 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.4660 -0.9720 0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 0.0640 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.0750 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.0380 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -0.1980 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.5880 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -1.1600 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.2080 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -1.1630 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -2.3030 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.0020 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.4060 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 0.6270 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 0.8500 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 1.6560 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 0.2330 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.2820 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.66 $$$$ Molecule1273 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.9330 0.7090 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 -0.4030 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -0.3330 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.3350 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -0.4040 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 0.5180 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -0.4790 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 -1.2550 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 0.9980 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.1080 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.5400 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -0.5400 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -0.9980 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -2.1080 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -0.7090 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 0.4030 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 0.3350 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.3350 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 0.4040 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.4780 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 1.2550 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.5180 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -0.82 $$$$ Molecule1274 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.0600 -0.6920 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -0.2850 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.3860 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -1.1760 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.3890 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.6190 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 1.3140 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -0.2860 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 0.1610 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 1.3580 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -0.3530 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 0.4720 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.0910 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -0.8160 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.04 $$$$ Molecule1275 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.4140 1.3550 -0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.4590 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 1.0640 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.1830 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.3740 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -0.9880 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 0.2900 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -1.0260 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 1.0240 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 1.9020 0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.3130 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -1.0000 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.6480 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -1.5590 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -0.0030 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.74 $$$$ Molecule1276 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.4460 -0.4540 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -0.6920 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.7240 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 -0.0340 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -0.5170 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -0.7810 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -1.1720 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 0.5160 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.7480 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 1.7420 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.9250 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 1.8350 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.0940 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -0.9920 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 0.0180 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 1.2490 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 2.1920 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 1.2820 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 2.2260 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 0.0920 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 0.1210 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 -1.1340 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -2.0510 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.1710 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -2.1280 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -3 $$$$ Molecule1277 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.7940 -0.7180 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -0.4110 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 0.3620 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7230 -1.3160 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.0250 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 0.1770 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 0.9570 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.7510 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.2020 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.3970 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.2210 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.1780 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.6370 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 1.5890 -0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 0.2700 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -1.0700 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -1.9120 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -1.3510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -2.3770 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -0.3050 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7530 -0.5240 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 1.0270 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9720 1.8340 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.3120 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 2.3470 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 M END > -3 $$$$ Molecule1278 junmei 3D 66 66 0 0 1 0 0 0 0 0 1 V2000 1.2900 -1.6880 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -1.4830 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -0.7870 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -2.4390 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -0.9480 0.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3680 -0.0010 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -0.6920 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.5840 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4100 -1.5410 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5010 0.6020 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 0.5720 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 1.4470 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6060 0.8000 -1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 0.8480 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -0.0410 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 2.0950 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8340 2.0550 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1560 2.2160 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 2.9460 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -1.9550 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.9130 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 -2.1060 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -1.4910 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1730 -1.4690 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -0.5010 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -2.1920 3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -0.7030 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.8150 2.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.4760 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 0.4830 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.7150 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 1.7490 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 2.9270 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 3.8650 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 2.9200 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 3.8530 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.7010 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.7240 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.6870 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.7880 -2.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -1.6750 -0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -1.4740 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.7770 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 -2.4310 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.9420 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3730 0.0060 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -0.6890 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.5800 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 -1.5390 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 0.6040 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 0.5730 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8220 1.4500 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6160 0.7990 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1760 0.8470 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 -0.0430 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 2.0930 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1680 2.2130 1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7080 2.9460 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8430 2.0550 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -1.9490 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2970 -2.9090 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -2.0980 -2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.4890 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1740 -1.4700 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1020 -0.4980 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -2.1900 -3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 37 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 60 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 57 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 63 1 0 0 0 0 63 65 1 0 0 0 0 63 66 1 0 0 0 0 63 64 1 0 0 0 0 M END > -6.96 $$$$ Molecule1279 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -1.3920 -1.7720 -0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 -1.5790 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.8540 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -2.5340 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -1.1700 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -1.8570 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 0.0950 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 0.7960 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8480 0.3390 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -0.7840 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -0.8880 -2.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 0.3880 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.3850 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 1.6120 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.6390 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 2.8290 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 3.7640 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 2.8320 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 3.7680 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.6170 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 1.6480 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -0.7900 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.8980 2.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -1.7780 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -1.5850 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -0.8600 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -2.5400 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -1.1750 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -1.8610 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9380 0.0900 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 0.7900 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 0.3340 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.13 $$$$ Molecule1280 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 1.7670 -0.2840 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.8250 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -1.8260 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -0.9060 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.0600 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 0.1410 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 1.4660 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 1.9510 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.4080 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 2.0680 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -0.5820 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -0.6710 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.5740 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.0330 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.2090 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -0.5710 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.3200 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > -1.01 $$$$ Molecule1281 junmei 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -0.4460 0.9160 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.3250 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.5000 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 2.1150 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 1.8640 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.0850 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 3.0770 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 2.7940 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 3.4550 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 3.8660 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 2.2600 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 1.3920 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 3.0430 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 2.6250 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -0.0280 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 0.2090 2.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -1.2790 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -1.9050 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -2.9200 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -3.3800 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -3.4140 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -4.2080 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -2.9040 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -3.3080 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -1.8420 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.4180 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -1.6720 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.0440 -1.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -1.1140 0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -1.1080 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -2.1150 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1770 -0.8250 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -0.1120 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.3530 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 1.3230 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.4210 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 1.5840 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 2.0140 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -0.2120 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 0.4800 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 0.0360 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -1.2260 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -4.66 $$$$ Molecule1282 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.0400 -0.1230 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 0.7420 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 1.6330 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 1.0370 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.0350 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.2840 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -1.1980 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -1.6750 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.9160 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.9040 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.0050 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 1.3410 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 1.8700 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.5080 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.2430 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 1.3670 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.7410 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -1.6350 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -1.0190 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -0.2870 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.21 $$$$ Molecule1283 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.7220 -0.8170 -0.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 0.2410 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.0220 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.6570 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -0.2840 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.7280 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.3500 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -1.6970 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -2.2010 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -0.9310 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 0.8760 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 0.5060 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.3400 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 1.6230 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.6940 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 -1.6990 -0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 0.5700 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 1.3620 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 0.6980 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.0610 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 1.5680 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.21 $$$$ Molecule1284 junmei 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 5.3000 0.7820 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 0.6330 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 1.4330 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.6580 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.7070 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -1.6290 1.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.8930 -0.3740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7150 -0.1800 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -0.6730 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3710 -1.2170 -0.7400 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4590 -0.5760 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -1.2040 -0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2430 -1.8300 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 0.2600 -0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3720 0.7940 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 0.4130 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3770 1.9110 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 2.3250 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 2.4650 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 2.1510 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 1.8700 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0800 3.2140 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 1.3450 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 0.0710 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6480 -0.5340 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -0.3810 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 -1.7760 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -2.1460 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 -2.4500 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -1.7680 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -2.7930 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -1.1640 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 1.8060 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -0.1180 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -0.1630 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -1.1230 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 0.5350 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 0.9220 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.4870 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.9870 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 0.7960 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 1.3610 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 1.2270 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -2.5550 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -2.8450 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -3.3340 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -2.2950 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.0700 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -2.3130 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.4570 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -2.4810 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.9700 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.4940 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 1.8540 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 1.9150 -2.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 3.0170 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 2.6730 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7590 3.7980 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 3.4350 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 54 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 9 1 0 0 0 0 9 50 1 0 0 0 0 9 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 16 1 0 0 0 0 16 34 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 33 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 54 56 1 0 0 0 0 54 55 2 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 57 1 0 0 0 0 M END > -4.63 $$$$ Molecule1285 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.9800 -0.0280 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.1230 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 1.0780 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -0.6880 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.0820 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 1.0850 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -1.0750 -0.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 -0.9960 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.0060 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.1890 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -2.1310 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -1.1580 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -2.0750 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.0640 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 0.0870 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 1.2550 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.1930 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.2250 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 2.1420 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -1.1 $$$$ Molecule1286 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.1520 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6110 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6100 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.8410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.7650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.5440 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.5450 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 -0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.5440 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.5440 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -0.7650 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 0.48 $$$$ Molecule1287 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 1.1390 1.5720 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 2.0900 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 2.2940 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 3.0270 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 1.4060 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.4010 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.7670 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.9620 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -2.8650 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -1.9970 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -2.9430 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.8330 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.3980 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 1.6260 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.5300 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.8420 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 2.7120 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -0.9530 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.2110 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -2.0010 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -0.7520 -0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -1.0880 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -2.0890 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0500 -1.0720 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -0.3640 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.92 $$$$ Molecule1288 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.4600 -1.2360 0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -1.7670 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7450 -2.5300 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.9920 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -2.2340 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.2680 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 1.0540 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0550 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 3.0940 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 1.7080 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 2.4810 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.3550 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -0.6300 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -1.6680 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.0300 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.6870 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.0200 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -0.0390 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 0.1910 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 -0.3570 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -0.5900 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 -0.3600 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 1.4170 0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.6780 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.56 $$$$ Molecule1289 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.9420 -1.1910 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.7750 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -2.4880 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.0190 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -2.3130 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -0.2870 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.0440 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.9770 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 3.0240 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 1.5560 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.2930 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.1930 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.7240 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.7740 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -0.2420 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -1.4310 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 0.6500 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 0.2420 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 1.4810 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 0.7830 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.05 $$$$ Molecule1290 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.7150 -0.2520 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -0.5320 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 0.2790 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -1.4690 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.6280 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.1170 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 1.1300 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 1.2730 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.2550 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.1400 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.2490 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.1330 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -2.0100 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.2600 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -2.2380 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.2470 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 2.0650 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.96 $$$$ Molecule1291 junmei 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 4.6890 -0.4020 0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0440 -0.7310 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 -1.5650 -1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 0.1290 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -1.0280 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.0310 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.9930 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -2.0300 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -0.6080 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.7490 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.1350 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 2.1740 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 0.1710 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.1810 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -1.9300 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -1.5700 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.6120 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 0.5880 0.3590 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2190 1.6620 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 0.3370 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 0.6960 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.7270 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 0.8760 2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -0.0930 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -0.9910 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 0.2990 -2.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -0.1890 -2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.7130 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 2.7560 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.3240 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7960 2.0700 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 30 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 28 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > -4.16 $$$$ Molecule1292 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.3060 0.0000 -0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 0.0010 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1470 0.0020 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9070 -0.8900 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 0.8930 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 0.0000 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 1.2170 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 2.1540 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.2160 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 2.1550 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.0010 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -1.2180 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -2.1570 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.2170 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -2.1550 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -0.0020 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.8880 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.8830 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 0.0010 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 0.0020 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.0010 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 0.0000 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.0030 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -2.92 $$$$ Molecule1293 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.3570 -0.1820 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.2880 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.1730 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -0.3820 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 0.6020 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.0660 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 -1.2150 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -2.1930 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -1.0950 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -1.9940 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 0.1790 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.3280 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 2.3120 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.2060 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 2.0940 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 0.3190 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 1.2080 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -0.6620 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > -1.49 $$$$ Molecule1294 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.5730 0.1130 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 0.2750 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.1730 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 0.3810 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -0.5950 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -0.0180 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.1160 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 2.0950 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 0.9810 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 1.8800 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.2960 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.4300 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4220 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.2930 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 -2.1720 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.5030 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -1.4190 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.4570 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.3810 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.1310 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 -0.2150 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -0.6440 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 1.0260 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -3.13 $$$$ Molecule1295 junmei 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.5720 0.1170 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 0.2700 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1640 0.3770 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 -0.6050 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 1.1640 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.0150 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 1.1190 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.0990 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.9840 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 1.8820 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -0.2940 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.4280 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 -2.4200 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -1.2910 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -2.1690 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.5020 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 -1.4190 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.4570 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 1.3810 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 0.1300 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -0.2200 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 -0.6410 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 1.0260 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -3.13 $$$$ Molecule1296 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 3.4070 -0.0330 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -0.1180 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.9990 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.7780 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.2030 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.0720 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.0830 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -2.0580 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.9750 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -1.8820 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 0.2930 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 1.4500 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 2.4380 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.3390 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 2.2310 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 0.4020 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 1.5110 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -0.6830 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3290 -0.6250 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.1390 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -1.6400 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -0.0760 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.41 $$$$ Molecule1297 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.8250 0.0000 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 0.0000 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 0.8920 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -0.8920 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 0.0000 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 0.0000 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.2180 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.1550 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 1.2170 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 2.1530 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 0.0000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 0.0000 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.2170 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -2.1530 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -1.2180 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -2.1560 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.85 $$$$ Molecule1298 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2600 -0.6730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.1380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.4720 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 0.4720 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 -0.9570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -0.3740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 0.58 $$$$ Molecule1299 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.2660 -1.1290 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -1.8740 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.8770 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -1.9410 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.3700 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.4970 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -2.5710 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -0.6930 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 0.6930 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.3300 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 2.3650 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 0.6570 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 1.1630 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 -0.6570 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -1.1630 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -1.3290 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.3650 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 1.4970 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 2.5710 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.1280 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 1.8740 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 2.8760 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.9410 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 1.3690 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.66 $$$$ Molecule1300 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.0070 0.4580 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 0.2890 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 0.0030 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 1.2330 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.4750 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -0.5230 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -1.6340 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -0.3230 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.9710 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 1.1160 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 2.1020 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 -0.0130 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 0.1050 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.2960 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 -2.1670 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -1.4500 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -2.4540 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 2.1040 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 1.9550 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.34 $$$$ Molecule1301 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.6430 -0.5710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.4640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 0.0660 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 0.0660 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -1.4660 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 0.4880 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.6160 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 0.3290 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 1.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 2.4550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.0970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.9550 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -1.8440 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -2.3570 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 -2.3840 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.1310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 -1.0410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 2.3760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 2.1790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > -1.24 $$$$ Molecule1302 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.2830 -0.7050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -0.6160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -1.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.0900 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -0.0910 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 1.4850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -1.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -2.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.2230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 2.1020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 2.3620 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -0.1970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 0.6420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.78 $$$$ Molecule1303 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.0390 -0.5980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -0.4590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -1.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 0.0790 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7740 0.0790 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.4430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 1.5810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 0.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 2.3730 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 2.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -0.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.2760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -2.2390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.9230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -1.85 $$$$ Molecule1304 junmei 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 -2.0610 -1.1120 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -1.5990 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -1.3200 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -2.6850 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -1.1580 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -1.2940 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -1.9750 1.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -0.6620 -0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3160 -0.8080 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -1.2780 0.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6520 -2.3600 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.4500 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -0.5060 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -0.6750 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.8560 0.5840 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1530 1.7510 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 0.8470 -0.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6420 1.4150 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.4670 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.5660 1.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 1.9000 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.1120 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 2.8810 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.1910 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 2.4510 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.5230 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 1.0990 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -0.7780 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 -1.3980 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > -1.2 $$$$ Molecule1305 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.5800 -0.8730 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.4090 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.6790 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 0.3700 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 1.1660 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.2730 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -2.4720 -0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.3860 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -0.7510 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 -0.1500 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -1.6200 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 0.9710 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 1.7120 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 0.9780 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 1.2410 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.8 $$$$ Molecule1306 junmei 3D 41 40 0 0 0 0 0 0 0 0 1 V2000 -5.7960 0.9440 0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7020 -0.1430 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3270 -0.0810 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3440 -0.0920 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1700 -1.0940 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 1.1550 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 2.2400 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 0.0900 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 0.5820 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 -0.4320 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.9350 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -1.6880 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.4270 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.2850 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 0.4240 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.2430 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.3560 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -2.0230 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.9410 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -0.7610 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.5840 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -0.0570 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -0.0560 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.7660 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.7580 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.5420 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 1.1710 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 1.1680 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 -0.5290 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -1.1570 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -1.1560 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 0.0760 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 -0.7410 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 0.7490 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 0.8290 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 1.7140 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 0.1770 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.2750 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6490 1.9320 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3470 0.4050 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2550 1.8140 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -4.69 $$$$ Molecule1307 junmei 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 -4.7660 0.7990 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.3610 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -1.2590 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2280 -0.4230 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1900 -0.2950 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 1.0230 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 2.1490 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -0.0760 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.6930 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 0.3920 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.9730 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -1.4360 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.7590 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -0.1880 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.3080 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 0.5610 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.1380 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -1.7010 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -1.8430 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.4000 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 0.3370 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -1.1400 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 0.2930 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.4430 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 1.0370 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 1.0260 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 1.5990 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 1.7200 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 0.0700 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.4470 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -0.6660 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 0.8440 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 1.5810 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0050 1.3520 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 0.1510 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -4.63 $$$$ Molecule1308 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -4.4260 0.0150 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -1.3300 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.9370 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 -1.3820 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -1.7290 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.7800 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 1.9930 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 0.2010 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -0.5830 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.9910 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.3650 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.1200 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -0.8370 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.7340 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.4750 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.2280 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.1850 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 1.0030 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -0.6120 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -0.3400 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -1.1520 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 0.4560 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -0.9050 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -1.7380 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -1.2930 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.1000 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 0.4360 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 -0.4120 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 1.3130 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 1.9240 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.9200 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 0.9820 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.38 $$$$ Molecule1309 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -3.8940 0.7890 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 1.0930 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 0.6180 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5460 0.7490 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 2.1730 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -0.4480 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -1.3930 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 -0.7040 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -0.2140 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -1.7780 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -0.1680 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.5970 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 0.9170 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -0.5440 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.6260 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -0.2430 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.1520 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 1.2340 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -0.1480 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.2250 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 0.2010 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.3100 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 0.3120 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -0.1720 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.3890 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8840 0.0350 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 0.4170 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -1.0390 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 0.5310 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.39 $$$$ Molecule1310 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.7400 0.7170 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.9220 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.4220 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 0.5380 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 1.9910 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -0.4870 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -1.4850 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.6370 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -1.6740 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.0010 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.2430 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 0.8150 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.8280 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.5160 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -0.3070 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -1.5680 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.3630 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.1080 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.4120 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 0.1500 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 0.7770 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -0.8950 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.4220 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -2 $$$$ Molecule1311 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.3800 0.2540 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -1.0660 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.0800 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -1.7330 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -1.4230 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.9660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 2.1730 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 0.3360 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 1.1130 -1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.4100 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -0.3170 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -0.7960 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -1.0800 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 0.7120 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 1.1630 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.4940 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8270 0.0420 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 -0.3990 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.7870 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -0.7370 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.36 $$$$ Molecule1312 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -1.8790 0.5350 0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -0.7670 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -0.8550 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -1.5200 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -0.9420 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 1.0500 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 2.2570 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.1900 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.8320 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.5530 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.5200 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -1.1560 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.1480 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 0.4730 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 1.1240 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.0780 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 -0.0780 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.82 $$$$ Molecule1313 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.0490 0.4260 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.3490 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 0.0810 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.3930 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 1.3220 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -0.6100 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.6960 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.4560 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.4370 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -0.0260 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.4480 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 1.4420 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.5270 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.0240 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.14 $$$$ Molecule1314 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.2730 -1.2240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.1390 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -1.1830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.1380 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.6460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 0.8760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 1.2930 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 1.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 1.2930 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > 0.52 $$$$ Molecule1315 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.0210 0.5860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.7670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -0.6310 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -0.6310 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.3570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 0.5610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -1.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.22 $$$$ Molecule1316 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.1050 0.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -1.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -1.2420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -2.2650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -0.9870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 0.5320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 1.4060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 2.4230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > -1.19 $$$$ Molecule1317 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 4.9750 -0.3620 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -0.6080 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 -1.5260 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.5140 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 0.1820 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.3720 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.9610 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.7790 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.3470 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -0.1560 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 0.2660 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.9190 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -0.8420 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -1.5980 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.3620 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.1090 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.4820 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 0.7950 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 0.9390 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 1.5430 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.6220 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 0.1130 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 0.8060 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -0.4580 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -0.8360 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -1.3090 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -0.2780 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -1.6130 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.17 $$$$ Molecule1318 junmei 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 -4.5440 -0.2780 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -0.2910 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -1.0240 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 0.8350 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.7010 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.1230 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.4410 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.2200 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.2930 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.7860 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.6570 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -0.9800 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -0.6520 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -0.5840 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.5610 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.5620 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 1.4770 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.5320 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.6250 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 0.7130 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 1.5180 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -0.5890 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.4930 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.7100 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.4350 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.36 $$$$ Molecule1319 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -4.0910 -0.1020 -0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -0.5160 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -1.4300 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 0.3890 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.1750 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 1.2140 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 0.9790 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 1.6390 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.5850 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.0730 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.4470 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -0.6540 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -1.0500 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.7110 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.6670 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.3820 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -1.1690 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.2430 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.4560 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 0.8140 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -0.1530 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.3170 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.7 $$$$ Molecule1320 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.5990 -0.3180 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -0.5600 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -1.4830 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.5730 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 1.4610 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.2930 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 0.9240 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 1.2680 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 1.7500 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 -0.2470 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -1.0200 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.1190 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.8860 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6020 -1.3280 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.6860 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.1090 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 0.8680 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.5880 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.4240 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.3 $$$$ Molecule1321 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 2.8250 -1.0740 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.1590 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.0740 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.8440 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 1.8480 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 0.6700 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 0.7590 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.9130 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 1.5520 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.5930 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -0.7550 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -1.3980 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.6250 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -1.5930 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 0.1600 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -0.4740 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.85 $$$$ Molecule1322 junmei 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.4280 -0.6860 0.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 0.1230 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 0.3140 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.8300 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 0.5850 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.9060 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 0.4460 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 1.0370 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.6710 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -1.0390 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -1.6580 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -1.2560 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -1.2760 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > -0.01 $$$$ Molecule1323 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 -2.3290 0.2180 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.0360 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 0.2830 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -0.5750 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.8700 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.4620 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 0.4150 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 1.3030 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.7030 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -0.0520 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > 0.58 $$$$ Molecule1324 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 0.7190 1.7870 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.6130 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 0.6460 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 0.4760 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.3910 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 1.3550 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -0.6720 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -1.0240 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 -0.3550 0.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 -2.2750 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 -2.4260 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7460 -2.1610 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -3.1420 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 -0.5920 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.6180 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5100 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -0.4740 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -1.3670 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -1.1990 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -2.6010 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -3.2010 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -3.2080 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 -2.2970 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 3.0030 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 3.1760 -1.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 4.2030 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 5.1300 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 4.1520 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 4.1900 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -0.6 $$$$ Molecule1325 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.5000 -0.8850 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.1080 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -0.0710 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 1.3210 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 1.8230 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 1.2960 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 1.8950 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -0.8100 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -0.2650 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -1.8240 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.8570 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -0.3930 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -1.1120 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.5630 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.2710 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.5370 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -1.2090 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 0.0370 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -0.7690 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 0.1290 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.9730 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.34 $$$$ Molecule1326 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.2040 -0.8020 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.1500 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.1520 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 1.2920 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.9260 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.3140 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 1.6930 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -0.9550 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.5100 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.9670 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.9800 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.2050 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.7860 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.8340 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 -0.1290 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -1.1060 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.1690 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 0.6100 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.55 $$$$ Molecule1327 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.8110 -0.7690 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 -0.1740 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -0.1910 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -1.0130 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.0400 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -1.0080 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -0.6050 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 1.2710 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 1.6400 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.3130 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.9200 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -0.1910 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.7940 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -0.1800 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 0.8220 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -0.06 $$$$ Molecule1328 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.7340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.0140 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.6060 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 0.9850 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.6370 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.5930 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.4520 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.9340 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -1.3630 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.3650 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 -1.7530 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -0.0140 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -0.6060 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.9850 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4520 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 1.6370 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.5930 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -0.9340 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -1.3630 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.3650 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -1.7530 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.1 $$$$ Molecule1329 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 0.8310 -0.8570 0.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.0910 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.0050 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -0.8280 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -0.2690 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -1.8170 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -0.9390 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 1.3030 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 1.8520 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 1.2110 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 1.8660 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -0.5960 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 -1.0810 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.2410 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > -0.63 $$$$ Molecule1330 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.3470 0.5020 -0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.1500 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -0.5590 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 0.8850 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.6820 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 0.4130 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.3120 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -1.2750 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -1.7240 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -2.0490 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.8720 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.0670 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -1.1480 -0.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 0.6350 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 0.0410 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 1.6120 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 0.7640 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.55 $$$$ Molecule1331 junmei 2D 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.2690 -0.2210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.3180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 1.2910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -1.4610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 0.0540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 1.0230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -0.5130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 0.57 $$$$ Molecule1332 junmei 3D 25 24 0 0 1 0 0 0 0 0 1 V2000 -2.3650 -2.5000 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -1.6170 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -1.7520 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -0.3120 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4120 -0.2520 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -0.3300 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -0.9710 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 0.6650 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -0.8900 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -1.9330 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -0.8560 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.1020 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.9660 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -0.3080 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.5230 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.0300 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -0.3060 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.5910 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 0.9030 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 0.7850 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.9520 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 2.2380 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 2.4920 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 3.0250 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 2.1880 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.13 $$$$ Molecule1333 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 0.0030 2.4870 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.4590 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.5190 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0880 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2270 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.7160 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.6990 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.8490 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.0290 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.6630 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.1270 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.9320 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.7150 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -0.8480 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -1.6980 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -0.0260 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.1300 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -0.6600 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 0.9340 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.52 $$$$ Molecule1334 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.0440 0.3060 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -0.3660 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -1.3380 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 0.2860 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 1.2600 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -0.4040 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.3740 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 0.2830 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -0.4150 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.6230 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.1390 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > 0.32 $$$$ Molecule1335 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 4.7850 1.6580 0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 0.6840 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 0.1490 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 0.3610 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.9450 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.6730 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -0.8460 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -0.4860 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -1.9090 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -0.0860 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.9760 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -0.4680 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -0.2710 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -0.8820 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 0.3610 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 0.2380 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 0.4780 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.7790 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 0.9320 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.4150 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 1.6370 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 2.3250 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 1.0820 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -1.5430 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -2.3890 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.9730 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.9360 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.06 $$$$ Molecule1336 junmei 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -3.0440 -0.3060 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 0.3660 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 1.3380 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.2870 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -1.2600 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 0.4040 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 1.3740 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -0.2830 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.4150 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -0.6230 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 -1.1390 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 M END > 0.32 $$$$ Molecule1337 junmei 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.0630 -2.0340 0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -0.9070 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.3750 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.3550 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -1.0260 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.9350 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -0.5370 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -1.0070 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.5410 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.9340 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.4980 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -2.0200 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.4420 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 -0.8810 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.7360 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.6450 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 1.0440 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.2220 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.2030 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 2.0670 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 3.0730 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.9590 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 1.9320 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > -2.46 $$$$ Molecule1338 junmei 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 1.0770 0.4030 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 0.9070 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 1.0000 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 0.0270 0.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -0.1320 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.4170 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 0.7880 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.2350 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -2.1730 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.9640 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -1.3630 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 2.3200 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 2.9880 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 2.3320 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 2.6810 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.8780 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -1.1710 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.6240 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.8680 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -0.0610 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.7420 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -1.8190 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.43 $$$$ Molecule1339 junmei 2D 20 21 0 0 0 0 0 0 0 0 1 V2000 2.5710 1.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 2.4950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.6640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -2.4960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -1.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -2.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -2.8470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.7060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.92 $$$$ Molecule1340 junmei 3D 25 27 0 0 0 0 0 0 0 0 1 V2000 -0.0700 2.6590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 3.0950 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.2900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 0.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -1.5310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.6120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.5870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 2.3460 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.5510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 -1.4020 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -1.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -2.6210 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.5490 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -2.6300 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -0.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 -1.4110 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.5430 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 1.0730 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 1.2610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 2.3400 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 24 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > -4.73 $$$$ Molecule1341 junmei 2D 26 28 0 0 0 0 0 0 0 0 1 V2000 2.5850 2.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 2.3960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 0.8270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 0.3510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -1.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -1.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -3.0080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -1.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -2.1260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7640 1.3390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -1.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 1.5980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 2.6710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 1.0920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 1.7690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -0.2940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0990 -0.6840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -1.1740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -2.2370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 2.4520 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -2.7710 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 24 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 26 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 M END > -2.78 $$$$ Molecule1342 junmei 2D 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.8270 -2.2420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -2.8710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -0.9260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 0.8520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 2.1540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 1.2660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 2.3170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 0.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 -1.7890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -2.5380 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.22 $$$$ Molecule1343 junmei 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 2.7320 0.1990 1.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 0.5030 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 0.8210 0.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1800 0.4110 -0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2300 1.1770 0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2960 0.7430 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.0940 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3620 1.5320 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -0.3870 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6110 -0.7020 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -0.5840 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6000 -2.0230 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -2.2180 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -2.7630 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -2.2440 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 -2.1720 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -3.2450 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 -1.2130 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2740 0.0960 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8520 0.8450 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.4150 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 1.8510 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 2.3920 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 2.3490 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.8910 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 2.9320 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 1.4740 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9480 -1.5320 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.3320 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -1.1380 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -0.2620 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 0.6050 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -1.2590 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -1.0770 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.6540 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.4550 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -2.0770 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.5700 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 3.0430 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 3.1980 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 2.3320 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 2.9340 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.6400 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 0.8490 -1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 0.6650 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 1.9080 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 0.2770 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 0.4830 -0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 1.2820 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -0.8530 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -1.6370 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -1.0950 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 -0.7510 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1530 -1.7660 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0730 -2.8500 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -1.5880 1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8420 -0.8010 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5790 -1.3100 2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 -2.5180 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 41 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 4 44 1 0 0 0 0 4 34 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 55 2 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 57 1 0 0 0 0 M END > -4 $$$$ Molecule1344 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -2.9080 -0.2310 -1.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 0.0050 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 0.2110 -0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7830 -0.0900 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8230 0.9420 -0.4250 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6390 0.6720 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 0.9980 0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4000 1.2410 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.3930 0.1120 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3310 -0.5520 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.4270 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4200 -1.7460 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -2.6200 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -1.7520 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -1.9020 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -2.8230 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -1.9570 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -0.7130 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 0.5880 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 1.4580 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 0.7480 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 2.1280 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 2.8930 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 2.3670 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 2.1190 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.0870 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 1.9680 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -0.8980 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -0.2470 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 0.5970 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.1410 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.0760 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -1.4880 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -1.4830 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -2.2380 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -1.7310 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -2.3290 1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 2.2280 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.8810 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 2.7560 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 1.7540 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 2.1640 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 2.1160 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.1240 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 1.1090 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 -0.6270 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 0.0170 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 -0.4290 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 0.1720 0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 -1.8230 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -2.4450 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 -2.2920 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5300 -1.7190 -1.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2980 -1.1720 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 41 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 4 44 1 0 0 0 0 4 34 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > -3.11 $$$$ Molecule1345 junmei 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 -3.5370 -0.2240 2.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -0.7040 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 0.0100 0.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2210 0.3800 0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5360 -0.9900 0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3440 -1.1920 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -1.0350 -0.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3540 -1.0600 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 0.2330 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2470 -0.3920 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 0.3820 -0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8170 1.6600 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.6810 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 2.5570 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 1.7010 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.8820 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7190 2.5400 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0190 0.4210 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -0.7680 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 -1.6180 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -0.8450 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -2.0660 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.9160 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -2.9800 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -2.2910 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -2.7480 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -3.0290 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 0.4580 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.3800 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -0.4420 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 1.3160 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.2570 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 1.5520 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 2.3310 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 1.8720 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.3910 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 1.0480 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.3630 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -1.9990 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -2.9320 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.1980 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -1.3220 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -1.1560 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -1.9450 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 0.8780 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 1.8410 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.0230 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.1710 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 1.0080 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5620 1.9380 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2100 2.5780 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 42 1 0 0 0 0 3 49 1 0 0 0 0 3 4 1 0 0 0 0 4 45 1 0 0 0 0 4 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 50 3 0 0 0 0 50 51 1 0 0 0 0 M END > -5.66 $$$$ Molecule1346 junmei 3D 52 55 0 0 1 0 0 0 0 0 1 V2000 -3.2570 -0.9310 -1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -1.8590 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -0.2880 -0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1370 -0.2910 0.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3920 0.7910 -0.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3040 0.5080 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 0.9280 0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0310 0.9180 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -0.2800 -0.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9810 -0.0420 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -0.4110 0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0320 -1.4150 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 -1.1240 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -2.4250 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -1.4610 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -1.9030 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 -2.0890 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 -0.0670 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.0720 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 2.0540 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 0.9590 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 2.2340 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 3.1090 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 2.3380 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 2.2050 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 3.0760 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 2.2360 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 0.0390 -0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.8930 1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 -0.9140 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -0.2260 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -1.8950 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -1.5600 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -2.4540 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 -1.6590 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.5780 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -2.4440 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.7120 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.9560 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 2.6490 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 2.4880 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 1.2210 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 1.6090 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 1.3860 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.0770 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -0.7650 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 0.2800 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 0.9430 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.9700 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -2.0010 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -0.4450 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4970 -0.9720 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 49 1 0 0 0 0 3 42 1 0 0 0 0 3 4 1 0 0 0 0 4 45 1 0 0 0 0 4 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -3.99 $$$$ Molecule1347 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -2.9070 -0.3560 -2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.1450 -2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.0780 -0.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9080 -0.1520 0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9820 0.9340 -0.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7360 0.6870 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 1.0410 0.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1460 1.2680 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.3190 0.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2370 -0.4690 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -0.2830 0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3160 -1.5720 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.4550 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -1.5160 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7430 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -2.6370 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -1.8590 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.5230 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 0.7700 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 1.6510 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 0.9110 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 2.2690 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 3.0520 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 2.5140 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 2.2030 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 3.1480 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 2.0670 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -0.6810 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.1050 2.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -1.0070 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 0.0690 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.7340 2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.4870 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.4500 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -2.4340 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.4950 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.6950 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.3060 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.1750 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 2.8640 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 2.6820 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 1.6200 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 2.0000 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 1.9600 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.0480 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 0.9690 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -0.7830 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.0810 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.6280 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3870 0.0240 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -2.1520 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -2.5620 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -2.5520 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -2.4540 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 42 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 4 45 1 0 0 0 0 4 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 11 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 2 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -4.71 $$$$ Molecule1348 junmei 3D 73 76 0 0 1 0 0 0 0 0 1 V2000 1.2500 -0.5670 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 -0.8670 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 0.7940 -0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3120 1.2760 -0.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9220 0.5330 0.7880 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7710 -0.5420 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.7360 0.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6750 1.7770 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -0.1790 -0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9290 -1.1880 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 0.0260 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0810 -1.1400 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -2.0880 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 -1.0900 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 -1.1530 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9700 -0.2950 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9260 -2.0590 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2120 -1.1320 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4570 -0.5250 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 -0.4920 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 -0.0010 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 0.6680 2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 0.3320 3.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 1.7460 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.3530 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 0.9400 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.7070 2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3210 -1.6370 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 1.3740 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 2.2040 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 1.3960 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 1.5360 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -0.2000 -1.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7900 -0.1050 -2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 0.9080 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 1.7920 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3940 0.6460 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -1.4590 -1.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.5880 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.9270 1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.2030 2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 1.9200 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.9140 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 1.8390 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 0.0700 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.8230 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 3.2840 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 3.1990 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 3.1850 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 1.5720 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.9530 -2.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 1.8250 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 2.1320 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 2.6230 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.6320 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3030 0.5520 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 1.5280 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -0.7600 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 -1.1750 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -0.5430 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2440 -1.8030 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -2.2040 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4400 -3.0270 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -2.5240 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -1.3680 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6980 -3.0540 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -3.4620 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 -3.8150 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5100 -2.8010 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -1.2630 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 -0.4050 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2350 -0.9600 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8070 -2.0390 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 43 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4 35 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 52 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 56 57 2 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 66 1 0 0 0 0 61 62 1 0 0 0 0 61 70 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 62 63 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 70 72 1 0 0 0 0 70 73 1 0 0 0 0 70 71 1 0 0 0 0 M END > -5.51 $$$$ Molecule1349 junmei 3D 61 64 0 0 1 0 0 0 0 0 1 V2000 2.2830 -0.4250 -2.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -0.8400 -2.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.3920 -1.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2830 0.1480 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3190 -1.0200 -0.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0860 -1.0970 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.8420 0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8520 -0.7860 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 0.4320 -0.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9260 0.2440 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.6500 0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9090 1.7460 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.5710 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 2.7340 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 1.8010 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 2.1090 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8870 2.5350 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 0.4410 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 -0.7290 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 -1.6900 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -0.6690 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 -1.9540 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -2.8270 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -1.9440 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -2.0730 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.9750 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -2.1620 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1990 0.3880 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 1.0850 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 0.4000 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 2.0880 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 1.0910 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 1.6530 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6210 1.9760 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 1.3770 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.2530 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.2220 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.7480 -1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 2.4780 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -2.2460 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -3.1220 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -2.4500 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -1.8490 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 -1.9310 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 -2.5100 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 0.4060 1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 1.2910 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 0.5840 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -0.4350 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8270 0.3940 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 1.5960 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -0.2940 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 -1.2840 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -0.4100 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2380 0.5020 -0.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4470 0.6850 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2520 1.5440 1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.1530 1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.0310 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -1.2120 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 0.1170 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 43 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4 35 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 52 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 56 58 1 0 0 0 0 56 57 2 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 M END > -4.3 $$$$ Molecule1350 junmei 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 -3.2130 -0.0070 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 -0.2760 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -0.3570 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8880 -0.0060 -0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9910 -1.0730 0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9090 -0.8820 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 -1.0570 -0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4050 -1.2580 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 0.3150 0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1430 0.3900 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.3780 -0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2720 1.6320 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 1.7190 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 2.5320 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.6130 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 1.6630 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 2.4840 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 0.3460 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -0.8670 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -1.7900 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -0.8860 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -2.2330 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -3.0200 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -2.4800 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -2.1790 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -3.1410 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -2.0100 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4740 0.4000 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 0.4450 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 1.3990 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.3410 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -0.3580 -2.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.4780 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1760 1.5410 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 1.3480 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 2.1510 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.4660 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 2.7210 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 2.6800 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.3570 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -3.0790 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 -2.8000 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -1.8990 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -2.2560 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -2.3210 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -0.1120 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.0470 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 0.7120 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -0.0540 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 0.3220 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 -0.2120 -1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9440 1.6710 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 2.2840 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 2.1950 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 1.4670 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 2.3220 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 43 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 4 46 1 0 0 0 0 4 35 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 52 1 0 0 0 0 50 51 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 M END > -2.97 $$$$ Molecule1351 junmei 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 -3.4340 0.1720 1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 -0.2760 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.1180 0.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0870 0.4270 -0.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3580 -0.8510 0.2880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2600 -0.8840 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.9150 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1730 -1.1070 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 0.3680 0.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1200 -0.4600 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 0.5840 -0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3700 0.7220 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 1.7870 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 1.7000 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 2.7080 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 1.8240 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 1.9540 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 2.6690 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 0.5290 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -0.7060 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -1.6240 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -0.7460 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -2.1510 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -2.8190 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -2.5650 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -2.1960 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -3.1280 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -2.1650 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 0.5850 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.2740 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 2.2150 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 0.8050 1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 1.6400 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 2.0810 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 2.4090 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -1.9800 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -2.8120 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -2.3350 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -1.3400 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 -1.3900 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 -1.8670 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 0.5930 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 1.4560 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 0.7730 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -0.2860 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 1.0000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 1.8230 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 2.3900 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 39 1 0 0 0 0 3 46 1 0 0 0 0 3 4 1 0 0 0 0 4 42 1 0 0 0 0 4 33 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 46 47 3 0 0 0 0 47 48 1 0 0 0 0 M END > -4.57 $$$$ Molecule1352 junmei 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 -3.3270 -0.2700 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 -0.7890 2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 0.0530 0.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9990 0.4990 -0.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2830 -0.8620 -0.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1250 -1.1450 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.8310 -0.6750 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0010 -0.7560 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.4220 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4520 -0.1970 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.7360 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 2.4840 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 2.1110 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.4800 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.0600 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 2.4280 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 0.4950 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 -0.6430 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.5990 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 -1.4640 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 0.5770 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 1.6840 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 2.5740 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 1.6460 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 2.5020 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5700 0.6400 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9690 -0.1640 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -1.9570 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -1.9940 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -2.8190 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -2.1230 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5110 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.8970 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -1.8470 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -2.8320 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.9280 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -1.2380 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -1.0250 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -1.9280 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 1.0920 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 2.0610 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.2500 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.4360 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 1.0390 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3820 1.9580 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 2.5910 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 37 1 0 0 0 0 3 44 1 0 0 0 0 3 4 1 0 0 0 0 4 40 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 24 2 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 45 3 0 0 0 0 45 46 1 0 0 0 0 M END > -4.3 $$$$ Molecule1353 junmei 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 1.2870 -0.1390 -1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.4220 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -0.7940 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1070 -0.4380 0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1020 -1.2040 -0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1110 -0.7620 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.1350 0.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5810 -1.5720 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 0.3480 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9940 0.6930 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.2320 0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0250 1.0270 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 1.0350 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.6350 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 1.4010 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 2.6070 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 2.8020 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 0.4550 0.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3150 -0.5000 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3040 -0.0750 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 -0.7900 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7020 1.3110 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 2.2550 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3380 3.2870 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 1.8910 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 2.6490 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5920 1.6720 -1.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -1.9490 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5060 -2.5180 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9580 -2.4100 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 -1.9880 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -3.0250 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -1.6110 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 0.0540 2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 0.7520 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 0.0870 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 -0.9500 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -2.5850 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -3.0660 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -3.2170 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.3050 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -2.8970 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -2.5860 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -0.9270 1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 -1.9530 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.2980 2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.8830 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -0.4470 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.5810 1.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -1.3410 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.9960 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -1.9550 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9080 -0.5520 0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 0.2660 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 0.2460 -1.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3720 1.2430 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5650 2.0940 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6660 2.6770 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4020 2.7800 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 1.4520 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6720 0.4700 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 1.1640 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5870 -0.1110 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8740 -0.2090 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 2.1880 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 2.8930 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 2.7450 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0120 1.6180 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 41 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 4 44 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 34 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 55 2 0 0 0 0 56 61 1 0 0 0 0 56 57 1 0 0 0 0 56 65 1 0 0 0 0 57 59 1 0 0 0 0 57 60 1 0 0 0 0 57 58 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 M END > -4.58 $$$$ Molecule1354 junmei 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 2.1300 0.8040 -1.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.6500 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.3740 -0.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9080 0.4980 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1760 -0.6670 0.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1440 -0.5310 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.7270 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3470 -0.5620 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.3940 -0.3130 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0800 0.0300 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 1.6970 -0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7670 2.5610 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.7900 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 2.0760 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 2.6040 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 1.9080 -1.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.1880 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.5530 0.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1300 -0.8310 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -1.0120 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 -1.9810 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1620 0.0610 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 1.2780 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9510 2.0360 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 1.5080 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 2.4450 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3590 -0.0680 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 -2.0250 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -2.9590 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -1.9430 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -2.0670 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -2.8730 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -2.2600 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.1320 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 2.1050 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 1.2560 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 0.4700 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -1.8380 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -2.6220 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -2.2510 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -1.1600 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -1.4640 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -1.4870 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 0.3020 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.5350 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 1.1950 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.1430 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.1840 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 2.3010 1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 0.6490 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5270 1.4570 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -0.1440 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 0.1610 -0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -0.3780 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -0.4670 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5930 -0.8960 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8600 -1.6650 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 -0.0740 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5950 -1.3210 -2.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 41 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 4 44 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 34 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 55 2 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 56 57 1 0 0 0 0 M END > -4.37 $$$$ Molecule1355 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -2.9020 -0.2280 -1.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -0.0020 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 0.2360 -0.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7060 -0.0460 0.1860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7760 0.9720 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6290 0.6940 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 1.0160 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5100 1.2870 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.3750 0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4010 -0.5480 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -1.5000 0.5390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2980 -1.4650 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.4240 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -2.1900 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.6370 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -2.7800 0.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 -2.8240 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -0.3590 0.6150 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4670 0.8260 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 0.6770 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 1.5460 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -0.6110 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 -1.7630 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.7290 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -1.6740 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -2.5750 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -0.7200 -1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 2.1960 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 2.9490 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.4950 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 2.1200 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 3.0870 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 1.9130 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 -0.1820 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.7150 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.0430 2.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -0.1080 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 2.2580 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 2.9160 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 2.7820 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.7780 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 2.2040 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 2.1200 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 0.1880 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -0.6030 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.1740 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 1.1430 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -0.3970 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 0.2110 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -1.7900 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 -2.4200 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -2.2490 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -1.6890 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -2.5710 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 41 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 4 44 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 34 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 49 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > -3.21 $$$$ Molecule1356 junmei 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 -2.9790 0.1240 -1.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 0.5120 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -0.0530 -0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7850 -0.5530 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9240 0.7050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7750 0.8960 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.5460 0.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3360 0.2660 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.5990 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2570 -0.3470 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.9040 -0.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3770 -2.3220 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -1.6870 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -2.6160 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -1.4500 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 -2.8780 -0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.5100 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.6490 0.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3460 0.6480 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.6700 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.6150 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -0.5300 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -1.7920 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 -2.7060 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -1.8660 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -2.8580 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6460 -0.4790 -0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.9400 -0.1740 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1520 2.7460 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 1.8780 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.7060 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 2.0750 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 2.3130 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 2.3770 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.5850 -2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 3.2880 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.7350 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 0.1690 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -1.5830 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -0.8800 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 1.8220 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 2.7670 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.9440 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 1.3430 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 1.2980 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 2.0390 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.9680 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -1.2300 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 -0.1760 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 -1.8500 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -0.9680 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1880 -2.1900 -0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -0.3860 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4510 -1.1970 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7810 0.2440 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 0.3660 -1.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4420 1.0770 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 44 1 0 0 0 0 3 4 1 0 0 0 0 3 51 1 0 0 0 0 4 47 1 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 18 37 1 0 0 0 0 18 25 1 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 51 53 1 0 0 0 0 51 52 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > -2.99 $$$$ Molecule1357 junmei 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 2.4210 0.0410 -2.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.7190 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.2650 -0.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7370 0.1930 -0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3850 -0.4640 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -1.1620 -0.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2020 -1.5360 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.9160 0.4170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0560 -0.7980 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 0.3600 -0.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3640 0.1690 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7020 -1.3130 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -1.4450 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -1.7290 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -2.0260 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -2.7680 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -2.5120 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 0.3660 2.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -0.0090 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 1.0420 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 1.8580 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 2.4190 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 1.5820 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 1.5480 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 2.5030 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 1.6230 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 2.1340 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.1900 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 0.4010 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.3170 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.3910 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -0.4500 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -2.1900 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -3.1880 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.9190 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -2.2680 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -2.9250 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -2.7170 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.8790 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -0.5940 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 -1.3990 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.7670 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.8590 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 2.8340 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.8390 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 1.6250 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 2.4640 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 1.6210 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 1.0770 1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 46 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 26 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 10 29 1 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 20 21 3 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 49 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.57 $$$$ Molecule1358 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.7120 0.6130 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.5590 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.1260 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 0.4990 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -0.2970 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.7010 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.3180 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -2.3150 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -3.3930 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -1.5280 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -2.0040 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 0.3350 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 0.8200 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.4220 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 1.0690 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 2.0170 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 2.4090 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.4180 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 2.3640 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.43 $$$$ Molecule1359 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.6180 0.0380 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -0.8380 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.0340 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 1.2580 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 1.2610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 2.1970 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 0.0470 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -1.1730 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -2.1040 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.1840 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.5050 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.5670 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -3.3440 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.5740 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 0.0540 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.8300 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 0.0550 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 0.9420 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 2.5680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 2.6270 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 3.4160 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 2.6220 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 19 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 15 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -2.05 $$$$ Molecule1360 junmei 2D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.9450 -0.0390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.1870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -2.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 1.2360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 2.1960 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 1.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.3790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 2.2830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.9780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -2.3850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -2.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.16 $$$$ Molecule1361 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.6510 -1.2090 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.4600 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -0.8610 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.4940 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 0.8280 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 1.8650 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.1840 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -1.5350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -2.3180 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -1.8720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -2.9110 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.1810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.3010 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -0.6040 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.1150 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 1.5910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.5750 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 1.5000 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 1.5010 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.19 $$$$ Molecule1362 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.6710 -1.9820 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -1.7040 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.9470 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.3890 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.4390 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 2.4670 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 1.1570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 1.9690 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.1770 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 -1.2270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -2.2530 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.4810 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.5670 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 0.3170 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -1.4190 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 0.7000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 0.2690 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 1.7770 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 0.2740 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.54 $$$$ Molecule1363 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.5870 2.1130 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 1.9420 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.9940 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -0.3070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.4210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -2.4250 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -1.2470 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -2.1130 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.0460 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 1.1630 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 2.1590 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 0.2360 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.3020 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2140 1.1530 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 -0.6050 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -0.5480 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -1.6300 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -0.0630 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.4190 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 1.0230 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -0.4680 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -0.0550 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 1.0320 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.4110 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -0.4520 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 16 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.22 $$$$ Molecule1364 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.6840 1.9580 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 1.6570 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.9460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -1.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -2.4620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -1.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -1.9070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.2350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 1.2610 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.2970 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.5780 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.6650 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 0.0840 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 0.4690 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8160 0.4420 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -1.0050 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.0790 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 -1.0110 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 0.4370 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 0.4590 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 -0.7490 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -0.3320 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.8300 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1320 -0.3340 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 22 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.08 $$$$ Molecule1365 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -2.0590 2.2330 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 2.1380 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 1.0510 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.1750 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.3780 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -2.3240 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -1.3580 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -2.2840 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -0.1350 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 1.0670 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 2.0070 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0390 -0.1180 0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 0.7660 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -0.2190 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 0.5790 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -1.1650 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -0.0920 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.9090 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 0.8560 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -0.1480 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.6690 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -1.0970 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.0190 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.8350 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 0.9310 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 -0.0740 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.7410 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -1.0240 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.0560 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 0.0140 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 1.0080 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -0.7610 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.59 $$$$ Molecule1366 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.0700 -2.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -2.4520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.6840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.4360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 1.9910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 2.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 3.2100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.4200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 1.9640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 0.0120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -1.3750 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 -0.0600 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -1.3770 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.3470 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -1.3490 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -0.0250 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.31 $$$$ Molecule1367 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.9540 2.2170 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.1650 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.0440 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -0.1120 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 -1.3430 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -2.2410 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.4150 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -2.3600 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.2580 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -0.3120 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 0.9670 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 1.8480 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.0510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.0730 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -1.8790 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.0350 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -1.8140 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.0170 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 0.0470 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.0260 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 1.8270 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.9870 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 1.7470 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -2.39 $$$$ Molecule1368 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.3610 2.2190 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 2.0130 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 1.1240 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -0.1780 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -1.2870 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -2.2890 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -1.1000 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -1.9540 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 0.1970 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 0.3400 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 1.3060 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.3020 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.4020 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.3320 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -1.3880 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.3210 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.0750 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 -0.5030 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 0.6660 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.36 $$$$ Molecule1369 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -1.5080 -1.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.2660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 0.4140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.1920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 1.1700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -1.6120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -2.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.7940 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 2.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.7940 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.62 $$$$ Molecule1370 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.3120 1.9760 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 1.7100 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 0.9850 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.3950 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -1.3450 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -2.4010 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.9420 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 -1.6810 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 0.4200 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 0.7310 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 1.3790 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 2.4280 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -0.8800 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -1.8330 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -0.1520 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > -0.86 $$$$ Molecule1371 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.4880 -2.2020 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -2.1240 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.0130 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 0.2300 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.4220 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 2.3900 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.3810 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 2.3010 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.1480 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 0.1160 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.0440 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -1.9920 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 0.3170 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.3840 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.7530 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -0.5600 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.82 $$$$ Molecule1372 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.9020 -1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -0.7020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -1.2450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -1.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 1.3890 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 0.8410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 0.62 $$$$ Molecule1373 junmei 3D 38 41 0 0 1 0 0 0 0 0 1 V2000 6.1170 -0.1370 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4400 0.7620 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7590 -0.2140 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 0.9550 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 1.9150 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 0.8760 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -0.3820 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.4500 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.7400 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.9880 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 2.9000 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 2.0540 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 3.0170 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 0.6380 0.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8310 0.5430 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -0.6030 -0.1670 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7110 -1.7910 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -2.7280 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -1.7110 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -1.8030 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 -2.3680 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -2.3510 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -0.3320 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.1500 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 1.3200 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 1.5370 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 1.7880 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 2.0750 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 2.6560 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.2020 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -0.7080 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -0.7280 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -1.6250 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 0.1350 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -1.5520 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -2.5320 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 -1.4660 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -2.3670 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 35 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 16 1 0 0 0 0 16 31 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > -5.24 $$$$ Molecule1374 junmei 3D 40 43 0 0 1 0 0 0 0 0 1 V2000 6.1070 0.0870 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3630 -0.7760 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 0.2110 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -0.8680 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 -1.7980 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -0.7480 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.4710 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.5400 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 2.4670 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 1.4150 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 2.2450 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 0.6560 0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3970 0.9220 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 1.8060 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 1.6750 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 2.7530 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 1.9180 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.2200 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 2.6830 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 0.5710 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7960 -0.4300 0.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8810 -0.0060 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 -1.6240 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -2.2760 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -2.1980 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -0.9000 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -1.4560 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 -0.7450 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.4480 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 1.3290 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.6140 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.7820 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.6370 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -1.9530 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -2.8130 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -2.1660 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 0.1650 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 0.9600 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.0080 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -0.7450 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 34 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 37 1 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -5.28 $$$$ Molecule1375 junmei 3D 42 45 0 0 1 0 0 0 0 0 1 V2000 6.1250 -0.2680 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4360 0.6190 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -0.3400 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 0.8180 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 1.7670 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 0.7470 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.4980 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -1.6500 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -2.6080 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -1.5720 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 -2.4630 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.5620 -0.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3640 -0.4890 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 0.6400 0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1990 0.6410 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 0.5300 -0.3570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7590 0.4310 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.7160 0.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7320 -1.9220 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 -1.8960 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -2.8470 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -1.8940 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 -2.1090 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -2.7080 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.4590 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 1.0220 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 1.3960 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 1.1940 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 1.6720 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 2.5410 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 1.9610 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 -1.3380 -0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -0.8210 1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -1.7030 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -0.9150 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.0530 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.9260 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 2.7970 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 1.9140 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 2.0150 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 2.8340 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 2.2560 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 40 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 18 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 32 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 M END > -3.96 $$$$ Molecule1376 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 3.9710 -0.7010 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.6600 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -0.2020 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -1.0750 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -2.1420 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -0.5610 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 0.8330 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 1.7040 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 2.7730 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 1.1880 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.8610 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.4020 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 1.6870 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 2.2980 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 0.4350 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 0.8500 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 0.2870 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.9050 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -1.5850 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -0.7480 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -1.5120 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -1.8390 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -2.3880 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 21 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.99 $$$$ Molecule1377 junmei 2D 19 20 0 0 0 0 0 0 0 0 1 V2000 3.5740 -0.7190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -1.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.2270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.1080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.1750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -0.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 0.7970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 1.6740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 2.7440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.1630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 1.3050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 2.3710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 0.4240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 0.8160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -0.9650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.6400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.4770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -2.5470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.28 $$$$ Molecule1378 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4300 -0.3070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -1.2530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 0.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.9990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -2.0340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 0.6860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 1.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 2.7390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 1.3640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 2.1470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 0.6600 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 2.1450 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 0.6560 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -1.7740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -2.7540 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -1.6920 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -1.6930 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 16 1 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.41 $$$$ Molecule1379 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.0770 3.1330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 3.5230 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.7680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.0540 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 1.5890 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -0.3530 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -1.0440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.1240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -0.3310 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.0760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 1.6270 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.0770 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.4920 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -2.0350 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -1.2530 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.1230 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.0710 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -1.3190 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -0.5450 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 16 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.4 $$$$ Molecule1380 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7660 1.0090 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 1.9580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 0.2860 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.9430 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 2.0230 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 0.1970 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.2100 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -1.7900 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -1.8660 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -2.9460 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.1190 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -1.6270 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.9050 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 1.8620 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 1.0810 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.2950 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.68 $$$$ Molecule1381 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.4020 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 1.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -1.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 1.0290 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.9830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 0.81 $$$$ Molecule1382 junmei 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 4.6610 -0.0390 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 0.8070 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 -0.0360 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -1.2020 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -2.1000 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.2030 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -2.1020 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.0360 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.1300 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 2.0300 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 1.1300 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 2.0280 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -0.0370 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -1.2030 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -2.1030 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -1.2030 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -2.0990 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7790 -0.0370 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8600 -0.0370 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.1290 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 2.0250 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 1.1300 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 2.0300 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > -3.48 $$$$ Molecule1383 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -4.5290 2.2360 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 2.0970 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 1.4010 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 1.4830 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.2060 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.6240 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 0.7030 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.3230 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -0.4030 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -1.1150 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 0.4570 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 0.3880 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.2370 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -2.1970 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -2.8850 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.7830 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -1.6440 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -2.1940 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -2.8820 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 -2.7810 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -1.6390 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.3230 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -0.3990 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -1.1080 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 0.4610 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 0.3960 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 1.4010 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 1.4780 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 2.1980 1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.6190 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 0.6960 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 2.2340 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 2.8360 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > -2.82 $$$$ Molecule1384 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 4.4050 -0.0310 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7800 0.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 -0.0390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.2590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -2.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -2.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -0.0620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.1580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 2.1010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 1.1700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.1130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.9910 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.9920 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6800 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 0.6610 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 0.1850 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.7210 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 0.6800 -1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 0.6610 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.7210 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.1860 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 M END > -2.41 $$$$ Molecule1385 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.2020 -0.0560 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.8250 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -0.0540 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -1.2710 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.2080 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 -1.2720 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.2110 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -0.0550 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 1.1630 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 2.1010 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 1.1630 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.1010 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -0.0560 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -0.0620 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -0.9400 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.8330 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.7 $$$$ Molecule1386 junmei 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 3.0140 3.8960 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 4.5810 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 2.6600 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 1.5540 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 1.6800 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 0.2820 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.5440 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 0.1010 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.2200 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 1.1140 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.4920 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 3.3410 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.2390 0.7610 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4700 -1.1540 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -1.5580 -0.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8960 -2.4260 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.4410 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -0.5120 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -1.3690 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.5360 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2940 0.4700 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.6690 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 1.7530 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 2.6260 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.7040 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 0.8000 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 2.6880 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 3.4140 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.9440 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -1.5430 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -2.8060 -2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -3.0370 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -3.2160 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -2.3760 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -2.3510 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -3.4260 1.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -3.4860 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -4.1530 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > -4.95 $$$$ Molecule1387 junmei 3D 42 43 0 0 1 0 0 0 0 0 1 V2000 -4.7180 2.9350 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 2.4950 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 2.0860 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 2.5840 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 3.6400 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.7110 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 2.1140 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.3270 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.1550 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -1.1890 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 0.7170 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 0.3330 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.5840 -0.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2800 -0.0340 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -0.7040 0.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0640 -1.7370 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -0.4620 1.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 0.5230 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.5020 2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.5070 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -1.4540 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -2.5060 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -1.3070 3.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.0820 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.3670 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.8250 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.0810 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 3.0650 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.5190 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 0.2420 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -0.1940 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.4720 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -1.4500 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5310 2.2160 -0.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 1.7440 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -1.9250 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -2.2240 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -1.7580 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -3.1260 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -2.9060 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -3.9520 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 -3.4550 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -4.43 $$$$ Molecule1388 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.9870 0.4100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -0.4190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.2450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 1.3690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.3640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 2.0830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -2.2130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -1.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -1.9140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -1.1800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 0.6790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > -0.96 $$$$ Molecule1389 junmei 2D 16 16 0 0 0 0 0 0 0 0 1 V2000 3.2930 -0.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.8500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.2110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -2.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -1.1950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 2.1950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 1.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.1500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.1120 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.1220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -0.9900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > -1.41 $$$$ Molecule1390 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 3.5220 -3.6930 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -3.8530 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -2.5140 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -2.1390 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -2.7810 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.9270 -1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -0.6470 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.0900 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -0.4580 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 0.1740 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 -1.6690 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 -1.9510 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 1.1500 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 1.1510 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 2.4180 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 2.2560 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 3.2300 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 2.8340 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 3.0090 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 3.7530 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 2.0550 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -0.0890 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -0.4570 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 0.1750 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -1.6670 -1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -1.9480 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -2.5110 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -2.1370 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -2.7780 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -0.9260 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -0.6460 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -3.6870 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -4.1870 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 2.4170 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 2.2540 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 3.2290 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 2.8330 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 2.0540 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 3.0100 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 3.7520 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 34 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.07 $$$$ Molecule1391 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 3.5270 3.6890 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 4.1880 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 2.5090 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.6660 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 1.9510 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.4530 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -0.1780 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 0.0810 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.9170 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 0.6340 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 2.1310 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.7710 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -1.1590 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -1.1610 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 -2.4280 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -2.2660 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -3.2400 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -2.8440 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -3.0180 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -3.7630 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -2.0650 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 0.0790 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 0.4490 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -0.1820 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 1.6590 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 1.9420 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 2.5020 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 2.1260 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 2.7660 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 0.9140 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.6330 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 3.6800 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 4.1780 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.4260 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -2.2620 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -3.2380 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -2.8420 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -3.0200 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -3.7610 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -2.0630 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 34 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.35 $$$$ Molecule1392 junmei 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 3.2280 -3.5100 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 -3.7960 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -2.2860 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -1.7360 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -2.2810 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -0.4800 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.0890 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 0.2420 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.3240 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.2010 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -1.5810 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -2.0050 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.4840 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 2.5610 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 3.3780 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 2.5620 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 3.5930 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 2.0640 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 2.0690 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.4840 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 2.5610 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 3.3780 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 2.5620 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 3.5930 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 2.0620 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 2.0700 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 0.2410 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 -0.3270 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.1980 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -1.5840 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2420 -2.0100 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.2880 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -1.7360 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -2.2800 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.4800 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.0870 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.5120 -0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -3.9090 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.95 $$$$ Molecule1393 junmei 2D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.7720 -0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -1.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -2.2800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -0.1280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 0.7530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > -0.17 $$$$ Molecule1394 junmei 2D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5080 -0.0680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.8140 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -0.0660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -1.2850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -2.2210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -1.2860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.2220 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 1.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 2.0840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 2.0890 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 0 $$$$ Molecule1395 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.7300 2.0140 -1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.8570 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 0.8070 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 1.0720 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 1.8380 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 0.3550 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.5630 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -0.6900 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -0.8770 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -1.6010 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -0.1890 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.3760 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.3830 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.3070 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 1.2030 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 0.7330 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 1.4240 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 -0.6350 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 -0.9880 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -1.5420 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -1.0770 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -1.8090 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -2.8780 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -3.4130 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 2.5240 0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 2.7620 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > -1.73 $$$$ Molecule1396 junmei 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 2.5980 -0.0910 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.4750 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 0.7070 0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8640 1.4500 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -0.1140 0.7340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5120 -0.5280 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 0.9270 -0.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2010 1.0740 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.3910 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.0630 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 2.4760 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 1.6560 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 1.5520 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.7170 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.9230 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 1.6080 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 0.4420 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -1.4710 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -1.1120 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -2.4470 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -1.6010 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.1910 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -1.2800 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.1920 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -0.6440 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 -1.2440 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.7390 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -1.9790 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.8280 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 26 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 22 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.32 $$$$ Molecule1397 junmei 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 -4.6260 1.0780 0.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3390 0.8520 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 0.2920 1.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2070 0.4990 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 0.5360 0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4720 -0.7010 0.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1750 -0.6300 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 -0.8010 -0.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4590 -0.8390 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.4530 0.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8830 0.4180 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.4000 -0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9930 1.5650 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 2.5310 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 1.5340 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 1.4640 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 2.2800 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 1.5420 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2710 0.1300 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 -1.0290 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -2.0030 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -0.9350 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -2.1860 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.0840 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -2.2510 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -2.1060 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -2.9630 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -2.1540 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.0870 1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 0.4740 -2.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -0.2490 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.4700 -2.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.2800 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 1.7540 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 1.8970 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 2.6070 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 1.7690 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.7730 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 2.6770 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 -1.8450 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -2.6900 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -2.1690 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.2130 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 -1.3940 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 -1.6310 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 0.6070 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 1.5290 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.6060 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -0.2300 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 5 1 0 0 0 0 5 46 1 0 0 0 0 5 37 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 12 1 0 0 0 0 12 30 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.02 $$$$ Molecule1398 junmei 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 -4.9550 1.1130 0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 0.8590 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 0.2890 0.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7680 0.4190 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 0.5760 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8110 -0.6960 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6810 -0.7030 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -0.7590 -0.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5070 -0.7370 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 0.4480 0.3590 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4530 0.3420 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 0.4330 -0.1610 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4830 -0.9260 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4360 -0.9900 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -2.1180 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -3.0460 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -2.1100 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -2.0760 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -2.9160 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -2.1750 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -1.0690 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -1.9810 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 -1.1460 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.1230 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1770 1.5180 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 1.8400 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 2.2160 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 1.5430 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 1.4340 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.5270 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -0.0400 0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 0.6700 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 1.6820 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 0.5620 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.0290 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 1.7750 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 1.9980 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 2.5940 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 1.7620 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.6840 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 2.6960 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.8140 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -2.7060 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -2.0610 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -1.1980 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -1.3170 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -1.6780 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.7560 -1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 1.7020 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 0.7760 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -0.0440 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 5 1 0 0 0 0 5 48 1 0 0 0 0 5 39 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 12 1 0 0 0 0 12 32 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > -4.74 $$$$ Molecule1399 junmei 3D 69 72 0 0 1 0 0 0 0 0 1 V2000 1.7410 1.6650 1.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.2860 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.9990 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1860 1.4980 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -0.4880 0.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4790 -1.0700 -0.5480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6030 -0.4600 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -1.0370 -0.1970 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1850 -1.5900 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.4520 -0.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2090 0.9350 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 0.6450 0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6790 -0.0020 -0.9420 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3260 0.4690 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -1.4940 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -2.0260 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 -1.9080 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -1.6920 -1.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6030 -1.2490 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -3.0820 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -3.4710 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 0.2230 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6460 -0.2230 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 -0.2480 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 1.7230 -0.9130 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1320 2.1550 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7980 2.4130 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 2.0700 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9640 3.4890 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 2.1470 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 2.6110 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 2.6420 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8880 1.9310 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 2.8760 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 0.0510 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.6300 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 0.0760 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -0.9820 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 1.1610 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.2310 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.7930 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.4150 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -2.7100 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -3.1880 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -2.1750 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -2.9440 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -2.2460 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -0.7520 -0.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7940 -0.0940 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -0.4690 0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7900 0.2930 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 0.0800 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 -0.5260 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0950 0.0140 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9570 1.5560 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 1.6940 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 2.1470 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 2.0780 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 2.9000 -0.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 1.6300 -2.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0770 2.0190 -3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -1.6810 1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -2.1620 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -2.4050 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -1.3490 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.2240 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -0.7960 2.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -1.1420 2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -2.2830 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 5 1 0 0 0 0 5 66 1 0 0 0 0 5 48 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 12 1 0 0 0 0 12 35 1 0 0 0 0 12 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 62 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 2 0 0 0 0 60 61 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 62 63 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 M END > -3.37 $$$$ Molecule1400 junmei 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 1.6540 1.9780 1.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.6750 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 1.1960 0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7030 1.6350 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.2720 0.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1700 -1.1710 -0.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0690 -0.8100 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -1.0920 0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7950 -1.2080 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 0.3700 0.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1340 1.2350 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 0.1580 -0.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0260 -0.4120 0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7650 -1.1090 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8510 0.7130 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 0.3710 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 1.5640 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 1.0450 -0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.5640 0.2540 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 1.1300 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 2.1170 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8120 1.0740 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 0.0620 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 -0.9450 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 0.1900 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4860 2.2580 0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1000 2.4340 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -1.4300 1.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 -2.1690 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -0.9370 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 -2.1200 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9130 -3.0320 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -2.3680 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 0.7460 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -0.0280 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 1.6690 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 1.0990 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.3360 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 2.3830 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 1.0400 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -2.5190 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -3.0760 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -3.1140 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -2.0920 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.6060 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 -2.3530 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 -0.5580 -0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9330 -0.1590 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -0.0250 -0.6730 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2750 -0.5700 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -0.3200 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -1.2760 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 0.4570 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1290 -0.4500 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5920 -0.8420 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 -1.1630 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8060 0.8790 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4410 1.0150 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7140 1.9210 0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1740 2.7090 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 1.4570 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 1.6540 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 1.7020 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 2.1190 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -0.7700 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -1.8110 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 -0.1820 2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -0.6600 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 5 1 0 0 0 0 5 65 1 0 0 0 0 5 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 12 1 0 0 0 0 12 34 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 59 1 0 0 0 0 57 58 2 0 0 0 0 59 60 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-0.8780 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -1.5090 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -2.4030 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -1.7170 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 2.4440 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 3.2810 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 2.6710 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 2.1180 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 2.3820 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.6890 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.6100 1.2060 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1920 0.5490 2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 0.0340 1.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5360 0.7560 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.0740 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 0.7810 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.9870 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 -0.1060 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.7840 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5610 -0.9890 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0360 -0.1480 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 0.8190 -1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -1.2640 -1.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4770 -1.1890 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -1.2930 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -1.4190 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.2980 2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -2.1360 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.0780 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -0.9360 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -0.2240 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 0.8150 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 5 1 0 0 0 0 5 66 1 0 0 0 0 5 48 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 10 12 1 0 0 0 0 12 35 1 0 0 0 0 12 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 62 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 2 0 0 0 0 60 61 1 0 0 0 0 62 64 1 0 0 0 0 62 65 1 0 0 0 0 62 63 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 M END > -4.35 $$$$ Molecule1402 junmei 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 -4.0220 -0.1720 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 0.2760 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -0.4500 0.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2370 -1.0050 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 1.0000 0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8470 0.0750 -0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9360 0.4190 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.7410 -0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2970 -1.0360 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 0.1450 -0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1790 -0.6550 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 1.4320 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 2.2860 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 1.6250 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 1.2340 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.3840 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.1150 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.0700 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -0.8220 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.8250 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -1.5270 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 0.1180 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 1.0740 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 1.8210 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 1.0890 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 1.8730 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 0.1370 0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3680 -0.5390 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -1.7570 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -1.3710 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -2.7590 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.8980 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -2.7770 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.1880 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -0.4100 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -1.0650 -2.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.0800 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -1.3900 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -1.6690 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -2.3170 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 2.2830 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 2.6950 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 3.0180 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 2.1220 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 5 1 0 0 0 0 5 41 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -4.84 $$$$ Molecule1403 junmei 3D 45 48 0 0 1 0 0 0 0 0 1 V2000 -4.4130 -1.4920 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.2760 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -0.6010 -0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4910 -0.7180 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -0.8090 0.1740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4300 0.5040 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4570 0.5210 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.6340 0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1190 0.5670 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -0.4940 -0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7160 -0.3830 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.8630 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -2.0760 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -2.6520 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.9470 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -1.8790 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -2.9090 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -0.3720 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.8760 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 0.9990 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 1.9470 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1400 -0.1050 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -1.3310 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -2.1770 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -1.4610 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -2.4070 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4880 0.0180 0.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 0.8980 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 2.0900 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 2.9690 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 2.2430 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.9780 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 2.8020 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 2.0370 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.5650 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 1.8220 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3630 2.4640 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 0.8640 0.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3250 0.9250 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 1.4610 -0.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3930 0.9770 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -1.0070 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.2270 2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.9670 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.0090 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 38 1 0 0 0 0 5 42 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 25 2 0 0 0 0 18 19 1 0 0 0 0 19 29 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -4.95 $$$$ Molecule1404 junmei 3D 52 55 0 0 1 0 0 0 0 0 1 V2000 -0.2950 3.0810 0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 3.0380 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.8840 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6840 1.9710 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 0.6500 0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2480 0.7880 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 0.4600 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0220 -0.9390 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9200 -1.0160 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -1.1540 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -2.1040 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6690 -1.2020 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -0.0420 0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2810 -0.0540 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 1.3140 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 1.3520 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 2.1000 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.5460 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.5650 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 2.5260 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -0.2550 0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 0.4450 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -2.0990 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -3.0510 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -2.0490 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -2.0980 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -2.5210 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -2.7030 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -0.6650 0.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3450 -0.0030 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -0.6910 0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5030 -0.5980 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 0.4890 -0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3680 1.8460 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 2.6780 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 1.9790 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4600 0.1720 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.3160 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3300 -1.7890 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -1.4440 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -1.9000 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9930 -2.7330 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -2.2320 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 0.9990 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 0.3540 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -0.5060 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 1.2460 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 0.2390 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.5830 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 0.0180 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.6260 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 0.2140 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 1 0 0 0 0 5 7 1 0 0 0 0 7 49 1 0 0 0 0 7 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 41 1 0 0 0 0 31 33 1 0 0 0 0 33 45 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 37 38 1 0 0 0 0 37 44 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -3.59 $$$$ Molecule1405 junmei 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 -4.3200 2.5910 0.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2230 2.4870 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4680 1.6670 0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5870 1.7960 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 0.2330 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6680 0.1870 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -0.8200 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4290 -0.4620 0.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3520 -0.5270 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 0.9900 -0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0990 1.1430 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.2460 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3580 1.0420 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 0.3350 -0.3160 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6660 0.8950 0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5620 0.6210 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 2.4230 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 2.8740 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 2.8840 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.6480 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 3.3170 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 3.0590 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 0.3400 -0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8780 -0.6870 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.3060 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -0.2750 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 1.3240 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3660 -0.3200 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9150 0.2670 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9380 -0.3020 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 -1.7680 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -2.6800 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 -2.0570 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -2.9960 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 1.1190 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 0.5450 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 1.3000 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0770 2.0750 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -1.1060 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -1.2250 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.8030 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -1.4520 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -1.4720 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -2.4620 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.4800 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 1.4970 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.2000 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.2310 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 1.9780 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 1.9180 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 2.9930 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -2.2090 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -2.5190 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -2.9550 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 -2.2680 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -3.3120 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -1.8310 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 -1.5210 0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6030 -1.5610 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -0.0490 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9000 0.5530 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 0.2560 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 -2.1690 -0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2350 -3.0760 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -0.8700 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -1.6870 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -1.0380 -1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.0550 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 60 1 0 0 0 0 5 7 1 0 0 0 0 7 65 1 0 0 0 0 7 52 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 14 1 0 0 0 0 14 45 1 0 0 0 0 14 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 63 1 0 0 0 0 60 62 1 0 0 0 0 60 61 1 0 0 0 0 63 64 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 M END > -3.82 $$$$ Molecule1406 junmei 3D 69 72 0 0 1 0 0 0 0 0 1 V2000 -3.8530 2.8480 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 3.6990 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 1.8310 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3630 1.9400 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 0.4060 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5550 0.4000 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -0.8930 -0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4880 -0.5760 -0.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7760 0.2220 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.7920 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6300 0.9060 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 0.5890 0.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5100 -0.2140 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.4190 -0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0180 -0.0020 0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5040 -0.9130 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 0.7310 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 1.4420 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 0.0070 2.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 1.4230 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 1.5470 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 2.4120 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.8170 -0.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4040 0.2480 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 1.0590 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.7000 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 1.5890 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 -0.2070 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 0.0990 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 -0.7150 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -1.1720 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -1.0260 -0.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6050 -2.2080 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -2.7530 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 2.1810 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 2.5830 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 2.0920 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 2.8840 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.6920 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -1.9830 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -2.5400 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -1.4540 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -2.4460 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.9950 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -0.8140 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -1.3200 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.0660 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -1.5030 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.0750 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4370 2.1900 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 3.2440 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 3.9880 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -2.1150 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -2.0060 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -3.0220 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 -2.2580 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -2.5010 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -3.0820 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -0.9780 0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5670 -0.8350 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 0.2600 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7320 1.1310 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4350 0.1870 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1120 -1.1200 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2590 -1.2450 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -1.1040 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -1.3160 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -0.2190 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.9450 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 49 1 0 0 0 0 5 6 1 0 0 0 0 5 61 1 0 0 0 0 5 7 1 0 0 0 0 7 66 1 0 0 0 0 7 53 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 49 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 14 1 0 0 0 0 14 45 1 0 0 0 0 14 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 64 1 0 0 0 0 61 63 1 0 0 0 0 61 62 1 0 0 0 0 64 65 1 0 0 0 0 66 68 1 0 0 0 0 66 69 1 0 0 0 0 66 67 1 0 0 0 0 M END > -4.35 $$$$ Molecule1407 junmei 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 -0.7950 3.2600 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 3.2740 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 2.1370 0.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2030 2.1180 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.7720 -0.4960 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8280 0.9650 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.5210 0.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9580 0.3750 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -0.4990 -0.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7820 0.9000 0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6110 0.8260 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 2.2100 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 2.4190 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 3.0490 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 1.1120 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 1.9490 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 1.3810 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 -0.1220 0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9350 0.2010 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 -1.1730 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 -2.0430 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9900 -0.7520 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -1.6330 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -2.0660 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -2.4210 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -0.7020 -0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2660 -1.4440 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.6030 -1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -0.6560 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 0.2560 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -1.5070 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -1.6900 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -2.6180 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -1.4370 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -2.0870 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -2.5800 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -2.8250 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -0.8420 -0.4930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4360 0.2840 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2010 -0.3990 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 0.8540 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 0.9840 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 1.8330 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -0.0930 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.4340 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 -0.8540 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.7360 0.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1420 -1.7440 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 0.0030 -0.4820 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0990 -0.4940 -1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.1640 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -1.2160 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2290 0.4170 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 0.2660 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 -0.2590 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 1.3390 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7720 -0.0490 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 -0.9130 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0820 0.6350 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9160 0.3630 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 1.4860 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 1.8580 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 1.6240 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 2.0750 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.0810 -2.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -1.3710 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.1780 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -1.8910 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 39 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 9 1 0 0 0 0 9 28 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 65 1 0 0 0 0 38 47 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 61 1 0 0 0 0 49 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 57 59 1 0 0 0 0 57 58 2 0 0 0 0 59 60 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 61 62 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 M END > -3.64 $$$$ Molecule1408 junmei 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 0.7660 -2.8450 -0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -2.7200 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -1.6780 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1770 -1.8340 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -0.4280 -0.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2030 -0.4080 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 0.8750 0.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2310 0.9800 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.8530 -0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9110 0.7350 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -0.3060 -0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2120 0.0140 -0.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0400 -0.1580 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 1.5340 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 1.7900 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 1.9740 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 2.0750 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 2.8600 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.4610 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 -0.8550 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -1.9840 -0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 -0.3610 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 -1.2160 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 0.1710 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 0.4790 -0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9090 1.2310 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.5890 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -2.4550 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 -1.6090 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -0.3220 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -1.1770 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -0.4080 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.5840 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 2.0940 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 3.0080 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 2.0200 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 2.1760 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9980 3.0330 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 2.3280 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 0.8870 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.9780 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 1.9490 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3810 -0.1760 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -1.5200 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -1.6440 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -2.3200 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 -1.6100 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -1.6190 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -2.5680 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.4500 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5230 -0.6420 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 0.0840 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -1.6440 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.5060 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -0.1220 -1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 50 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 30 1 0 0 0 0 11 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 2 0 0 0 0 40 50 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 55 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -3.24 $$$$ Molecule1409 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 0.7050 2.8380 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 2.6900 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 1.6850 -0.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1890 1.8670 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.4320 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1280 0.3790 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -0.8560 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2340 -0.9080 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -0.8610 0.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9770 -0.7670 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 0.2960 -0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2590 -0.0430 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1190 0.1450 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.5660 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 -1.8170 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -2.0120 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -2.0840 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -2.9040 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.4130 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 0.7550 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 1.7970 -0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8890 0.2710 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 1.0060 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 -0.6770 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9610 0.1040 1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3220 -0.5630 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.5740 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.4450 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 1.5770 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 0.2920 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.7440 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -0.2700 -2.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -2.0960 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -3.0000 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -2.0720 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -2.1450 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -3.0200 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -2.2450 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.8680 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -0.9730 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9090 -1.9520 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3340 0.1740 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 1.5350 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 1.7030 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 2.3120 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 1.6130 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 1.5740 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 2.5880 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.4810 -0.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5590 0.7370 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 0.0380 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 1.7520 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.6080 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4500 0.1010 1.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 49 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 11 1 0 0 0 0 11 27 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 2 0 0 0 0 39 49 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 54 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 50 51 1 0 0 0 0 M END > -3.85 $$$$ Molecule1410 junmei 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 5.7160 0.1860 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -0.4950 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 0.0060 -0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2820 0.0850 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.0930 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 2.0630 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 1.0810 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 0.9100 -0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9200 1.0500 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.5100 0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1040 -0.6580 -0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2440 -0.7310 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.6400 -0.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3500 -0.0150 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 0.6660 -0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5140 0.6510 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -0.5760 0.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3520 -1.8920 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.9510 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -2.7650 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -1.9290 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -2.0900 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -2.8100 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -0.2410 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 1.2640 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3460 1.6800 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 1.4690 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.8420 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 2.7250 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 2.0990 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -1.0660 -0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 -0.5490 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 0.2740 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -1.4790 2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.4390 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 2.0530 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 2.4250 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.7090 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 2.0320 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 2.9990 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 1.9200 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -1.5700 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.5090 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -2.5680 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8900 -1.3770 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.4860 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4950 -2.1390 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.7250 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -1.7830 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 -0.3820 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -0.1850 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 10 1 0 0 0 0 10 48 1 0 0 0 0 10 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 17 1 0 0 0 0 17 32 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 31 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > -4.16 $$$$ Molecule1411 junmei 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 5.1400 0.5460 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7460 0.3820 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -0.5730 -0.1310 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9330 -1.4310 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.8400 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -0.8780 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 -1.8230 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.1960 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.2820 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.0540 2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 0.6730 0.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1460 0.8470 0.6670 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0890 1.0980 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.4070 0.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3140 0.2200 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.6070 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4810 -0.4660 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 0.4590 -0.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3140 1.9040 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 2.2210 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 2.6180 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 1.9560 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 1.8630 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.9480 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 0.1630 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -1.2870 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -1.8420 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8420 -1.3070 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -1.8640 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -2.6230 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -2.3060 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 0.9790 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.1560 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -0.7880 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.9420 -2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 0.1230 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -1.6970 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -2.4840 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 -2.0160 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -1.4370 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -2.1880 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.3440 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -0.4030 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.2480 -2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 0.5030 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 2.0600 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 2.3560 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 2.8010 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 2.0770 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 43 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 46 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 18 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 32 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.12 $$$$ Molecule1412 junmei 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 5.3250 -1.0710 0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -1.8540 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 -0.2100 -0.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9910 0.0540 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -0.9260 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.7870 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.2440 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -1.4040 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.7570 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -2.2680 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -0.3280 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6510 -0.2250 -0.3050 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6880 -0.1340 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 1.0510 0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0430 1.1020 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.0670 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4200 1.0420 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.1380 0.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6530 0.2430 -0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5630 0.1290 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 1.7540 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 1.9600 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2250 2.2560 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 2.2650 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 3.1270 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 2.5300 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 -0.6040 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 -0.1870 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -1.9720 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -2.7320 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1550 -2.2080 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -1.9710 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -1.3800 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.3160 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -2.2780 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -1.4870 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -1.6760 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -2.3570 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -0.2680 1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 0.5620 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -1.1930 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.2940 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 2.2700 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 2.3480 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 3.1730 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 2.1830 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7550 3.1000 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 1.0140 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 1.0770 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 1.8930 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 1.2850 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.7300 1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -0.0630 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -1.7540 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.6690 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 52 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 18 1 0 0 0 0 18 39 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 M END > -4.65 $$$$ Molecule1413 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.6000 -0.0410 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 0.7440 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.0410 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.0410 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 1.2150 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 2.1020 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 1.2440 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 1.2140 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 1.2410 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 2.0980 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 -0.0420 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -0.0420 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -0.0430 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -1.2970 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -2.1820 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -1.3250 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -1.2970 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.3250 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.1830 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.44 $$$$ Molecule1414 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 2.1950 -0.2170 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 -1.0590 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.0020 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 0.0220 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 1.3820 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 2.1090 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 1.6470 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.5000 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.1350 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 2.5620 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 0.7940 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 1.3100 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 0.8710 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -0.6770 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -1.1590 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -0.7280 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -1.4690 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -2.5260 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.3050 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.1630 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -0.9800 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -2.0500 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > -0.88 $$$$ Molecule1415 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.9940 0.3460 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.4500 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 0.1400 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 0.0230 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -1.1600 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -0.9470 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -1.8180 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.9760 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -2.7690 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -2.4460 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -1.2090 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -1.9460 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.6460 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.3010 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.5920 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -0.4300 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 1.1820 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 1.3460 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.7570 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 1.7340 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 1.4380 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 2.8200 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 1.4000 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 2.2450 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 1.3580 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.29 $$$$ Molecule1416 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -3.1100 0.0000 0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.0000 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 0.0000 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 0.0000 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 1.2550 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 1.2840 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 2.1420 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.2550 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 1.2850 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.1440 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 0.0000 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 0.0000 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -1.2550 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 -2.1440 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 -1.2850 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 -1.2550 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.1420 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -1.2840 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 0.0000 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -0.8870 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 0.0000 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 0.8870 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -0.88 $$$$ Molecule1417 junmei 3D 31 31 0 0 1 0 0 0 0 0 1 V2000 -0.5020 -2.3790 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.3480 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -1.1960 0.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0140 -1.2230 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 0.0580 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7170 0.0050 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.3150 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 1.4530 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.1950 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 1.2470 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.1810 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 2.1560 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 0.0320 0.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2180 0.1010 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -1.2220 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -1.2910 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -2.1010 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -0.0240 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.8750 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -0.8950 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -0.0930 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.1800 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 0.2540 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -1.0220 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 -1.2540 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -1.8910 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 -0.8000 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.4390 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 1.4350 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 2.3400 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.4730 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.53 $$$$ Molecule1418 junmei 3D 57 57 0 0 1 0 0 0 0 0 1 V2000 4.3690 -2.1830 -1.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 -1.6530 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -1.3180 -0.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8600 -1.8990 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -0.2810 -0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2580 0.1290 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.8430 0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2900 0.5940 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 0.7740 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 -0.4710 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -0.9840 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9660 -0.2000 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5280 1.6270 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 2.2350 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 2.4750 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 2.9770 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 2.3080 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 2.3760 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.2610 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 2.1300 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 2.2220 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 2.9470 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 1.2230 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 2.5470 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 3.5570 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 1.8400 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 2.4540 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 1.4510 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 3.1750 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 2.7450 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 1.8620 -0.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 3.9930 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 4.0720 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 -0.8840 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -1.0070 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -1.2290 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.1510 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -1.8630 0.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0610 -1.4230 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -3.2520 0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -3.6780 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -1.6220 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -2.1230 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -0.5510 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -2.1370 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -1.6480 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -3.2150 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -1.8270 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -2.3310 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 -0.7520 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -2.3000 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 -1.8020 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8120 -3.3780 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1610 -1.9720 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2390 -0.8940 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.4710 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 -2.3160 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -2.47 $$$$ Molecule1419 junmei 3D 23 23 0 0 1 0 0 0 0 0 1 V2000 0.7030 -0.9150 -1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -1.1800 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -1.2250 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.3010 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.8750 0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0800 -1.4290 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.6330 0.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6720 0.9200 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 1.4900 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 2.4850 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 1.5910 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 0.8430 0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0620 0.6730 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -0.4860 -0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6170 -0.2920 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -1.3070 0.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -0.8340 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 1.7110 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 1.2850 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.9040 -0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 1.8430 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -1.2960 1.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -2.2380 1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > -0.17 $$$$ Molecule1420 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.0690 -1.8190 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 -1.7920 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -0.9370 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.9640 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.4850 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.4980 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 1.4590 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 1.4970 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 1.0120 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 1.0390 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.4100 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.4240 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -1.3850 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.4250 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -2.6730 0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -3.2820 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -0.8120 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -1.6930 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 1.8940 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.8660 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.7470 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 3.3560 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.8890 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 0.8760 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.35 $$$$ Molecule1421 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -0.0300 -1.3750 1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -1.9080 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0190 -1.0150 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.1410 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.7550 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.8490 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 1.5340 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 2.2260 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.4070 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 2.0060 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 0.4880 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 0.3760 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.2910 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.0100 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.2370 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.8070 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 1.0420 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 1.5620 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 2.3550 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 1.2880 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 1.8670 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 0.2650 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.0620 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 -0.4900 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -1.2490 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -2.3050 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -3.3040 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.3550 -1.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -3.2090 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M END > -2.21 $$$$ Molecule1422 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 0.6450 -0.9900 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -1.5950 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -0.6890 -0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8620 0.2600 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.3440 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 0.8900 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 1.9950 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.9670 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 0.9540 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 1.6430 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 1.5260 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 0.2180 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -0.5170 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 0.1750 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1240 -1.0940 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.1870 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.1550 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -0.9290 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 0.0060 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.1090 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 1.2090 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.0420 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.9980 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -2.0390 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -2.5960 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -2.6580 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -1.8870 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 24 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.27 $$$$ Molecule1423 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.3330 0.0130 -1.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.8400 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -0.0300 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 -0.0290 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.0930 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -0.9040 -2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -2.0940 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -1.0660 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 1.3280 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 1.2690 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 2.1060 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.6100 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.3190 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -0.2410 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.3290 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 0.3960 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.1820 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.1010 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 2.1110 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 1.2280 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -1.2890 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -1.2740 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -1.3220 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -2.1940 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.72 $$$$ Molecule1424 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 -2.2730 -0.5220 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 0.2170 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -0.0540 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.5910 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 0.9660 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 1.4360 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -0.3670 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -0.7900 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3500 -1.1740 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.3810 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 0.8080 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 1.1870 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.5710 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -0.9990 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.3770 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 0.1740 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.5970 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -0.5200 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 0.9760 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -1.2250 0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -2.0470 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -0.8980 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -1.5900 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 1.0070 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 0.5770 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 1.3780 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 1.8420 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 24 1 0 0 0 0 3 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.72 $$$$ Molecule1425 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -1.2340 -0.5190 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 0.1820 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -0.4730 0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2540 -0.8310 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -0.8440 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 -1.8340 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.1240 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.1910 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 1.1160 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 -0.3880 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -0.4590 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -1.3760 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 0.5620 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7950 0.6350 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7980 0.1800 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 1.5520 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 0.9330 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 0.9990 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 1.6760 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 1.3090 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 0.6950 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 1.1840 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 2.3530 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -1.5420 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -2.5350 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -1.4180 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.4710 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 24 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.6 $$$$ Molecule1426 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.7030 -1.1540 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5970 -1.6840 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -0.1460 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 -0.8440 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -1.4750 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.4890 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.1050 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.7280 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.7420 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -0.7000 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -1.3250 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -1.3380 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 0.2350 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 0.8590 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 -0.3560 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 0.8720 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.7050 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 0.1010 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 1.5600 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 1.0750 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.7230 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 1.5790 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 0.1330 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 1.0930 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.08 $$$$ Molecule1427 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 1.1050 -1.6020 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -1.5460 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.5860 -0.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3700 -0.9190 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.2140 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -1.9030 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -1.0060 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.7630 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -1.3200 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 0.2970 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 0.6090 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 1.0910 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 0.1240 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.7610 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.7480 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.8720 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.9910 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 2.1060 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.8800 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.9150 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -0.6230 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -1.6270 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -0.3560 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.0700 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1 $$$$ Molecule1428 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -1.1940 -0.3250 1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.4810 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.0460 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.4960 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 1.4210 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.7250 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.4750 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.3730 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.7530 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.1800 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.5240 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 0.4570 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.0710 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 1.0270 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 0.6720 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 1.9390 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.2520 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.3220 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -1.6190 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 -1.1450 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.1390 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 18 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.49 $$$$ Molecule1429 junmei 3D 29 28 0 0 1 0 0 0 0 0 1 V2000 -2.4260 1.0520 1.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.9980 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.4240 -0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4970 0.7520 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 1.8280 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.2490 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 0.3720 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 0.9440 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3060 -0.6850 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.7180 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.6000 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -0.1010 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 0.2950 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -0.2530 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 1.3630 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.0640 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.5140 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -1.9460 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -2.1030 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -1.5670 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 0.9890 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.8050 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.0660 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 0.5260 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -1.0610 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.6570 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -1.5860 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -1.0180 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -2.5540 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > -1.99 $$$$ Molecule1430 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -1.3210 -1.2450 -1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.8040 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.5100 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.5630 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.4530 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.5470 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.5120 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 0.3160 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 1.4970 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.5030 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -1.2690 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -2.3390 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.0300 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 -1.0440 1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -1.6060 2.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 -1.4160 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.0050 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 0.9050 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.8000 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.4310 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 1.7920 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.3550 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.9440 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 2.7650 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.85 $$$$ Molecule1431 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0210 0.5810 -1.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 1.1990 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 0.5870 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 0.2150 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 1.1220 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -0.2280 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.7310 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.6480 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -0.9880 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -0.2370 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.3400 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -0.2540 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.0100 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 -1.8190 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -2.2390 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -1.9400 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -2.3630 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 2.0120 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.2930 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 2.7210 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 2.0660 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 18 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.38 $$$$ Molecule1432 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.5720 -0.0100 1.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 0.5620 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 -0.0550 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -0.7370 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -0.7910 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -1.7540 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -0.0260 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 0.9660 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.0580 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -0.6090 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 -0.8830 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -1.8980 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -0.4320 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -0.9260 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.3720 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.7860 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 2.0150 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 1.3620 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 0.08 $$$$ Molecule1433 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.3860 -0.2180 -1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -1.1220 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.0370 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -0.3290 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.2500 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -1.3830 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.0560 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -0.1340 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 1.3350 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.4140 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 2.1160 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 1.4930 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.1020 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -0.9020 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -2.0990 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -1.0710 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 1.4010 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 2.1040 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 1.5830 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.5650 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 -1.0210 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -0.8780 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -0.8630 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -2.0470 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.92 $$$$ Molecule1434 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0360 -1.1730 1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -1.0040 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.2730 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -0.5420 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.1140 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.5750 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.3190 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -1.2620 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 0.9330 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 0.9640 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -0.5460 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -1.5870 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.0900 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -0.2830 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 0.7490 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.1970 0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 -0.9360 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 1.1690 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.4020 1.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 2.2080 -0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 3.0690 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 M END > 0.51 $$$$ Molecule1435 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 0.7400 0.4780 1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.3650 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 0.2370 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -0.5220 -0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0200 -0.7920 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.3050 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.3290 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.1420 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 0.8430 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.3200 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.0330 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 1.5870 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -1.8440 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -2.5360 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.6780 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 -2.3150 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 -0.5800 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.4980 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.8290 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.0000 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.5860 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 2.0510 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.4360 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 2.2680 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 17 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.89 $$$$ Molecule1436 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -0.9530 0.6010 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 0.7570 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 0.5980 -0.2370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0570 0.4190 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 1.3840 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.0450 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -0.9590 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.0710 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 0.7540 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -0.5610 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -1.5680 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.2290 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -0.5910 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -0.4440 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.1660 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -0.4120 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -1.8910 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.9400 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.3230 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -2.4830 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 1.9780 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 2.1520 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 2.0420 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.7640 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 21 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -0.85 $$$$ Molecule1437 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -0.7900 0.0690 -1.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -0.7370 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 0.0400 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.0400 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.0400 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 1.2860 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 1.3680 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 2.1880 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.2150 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.2010 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.1280 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -2.1060 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 -1.2770 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -1.2120 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -2.1090 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -1.3050 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -1.1390 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 1.2670 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.1950 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 1.3200 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 2.1840 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 18 1 0 0 0 0 3 14 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.41 $$$$ Molecule1438 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5980 -0.3530 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.5730 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.6060 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 -1.6510 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.0190 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -0.3080 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.0210 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 1.2810 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 2.2990 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3360 0.2190 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 0.4220 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -1.1060 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 -1.9230 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.3690 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -2.3920 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 2.0680 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 1.8050 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > -0.29 $$$$ Molecule1439 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.2770 0.0000 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 0.0000 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 0.0000 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -0.8860 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.8870 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 0.0000 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 1.2170 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 2.1560 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 1.2170 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 2.1560 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 0.0000 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -1.2170 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -2.1560 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -1.2170 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -2.1560 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 0.0000 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3640 -0.0020 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 0.8870 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.8860 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.2 $$$$ Molecule1440 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.6340 0.0020 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 0.0010 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0010 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.8890 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.8840 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -0.0010 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 1.2170 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 2.1560 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 1.2180 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 2.1540 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 0.0010 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 0.0020 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -1.2170 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.1520 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -1.2180 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.1570 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -0.4 $$$$ Molecule1441 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.7160 1.1810 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 2.0650 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.0980 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 1.8570 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.3160 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -0.3000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -0.4210 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.2590 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -1.4350 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.5570 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 0.4080 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 1.5860 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 0.3250 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 1.0250 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.6940 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 0.4830 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -1.3630 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -2.3530 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.3580 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.1650 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.5850 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.6430 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -1.5340 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.2090 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 21 1 0 0 0 0 6 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.52 $$$$ Molecule1442 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.1530 1.9140 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.1250 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 1.3930 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 1.2620 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 2.1310 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 0.0520 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -1.1210 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.2380 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -2.0360 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.9970 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -0.1800 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -0.8430 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -1.9220 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 0.1650 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.3950 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 0.9580 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -0.7750 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.2630 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.5210 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.3280 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 -1.2130 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 18 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.04 $$$$ Molecule1443 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.3040 -0.0150 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.5620 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.8470 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -1.5650 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.3940 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -0.0360 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -1.0060 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -0.4560 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -1.5530 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -1.7200 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 0.9600 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.4290 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.4840 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.6950 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.7260 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 1.2630 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 0.0270 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 1.4460 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.4 $$$$ Molecule1444 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.6210 0.0000 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.0000 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.0000 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -0.8900 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 0.8880 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 0.0000 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.8820 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -0.8810 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 0.0000 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -1.2170 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -2.1560 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -1.2170 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -2.1530 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.0000 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 0.0000 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 1.2170 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 2.1530 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 1.2180 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 2.1570 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -0.74 $$$$ Molecule1445 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 3.2000 -0.2810 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -0.8200 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 0.3880 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 1.0120 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.0160 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.6450 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.2730 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -1.2780 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.0500 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 0.8050 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.2280 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 1.7000 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.1150 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 0.7970 -1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.6930 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 0.2150 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.1070 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -1.2180 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -1.8320 0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -0.8400 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.8370 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.5 $$$$ Molecule1446 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 4.0690 -0.0520 0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 0.7270 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 -0.0280 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -0.9040 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 0.8740 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 -0.0410 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 0.8350 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -0.9410 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.0190 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.8750 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 -0.8880 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -0.0280 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.1840 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.1270 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 1.1740 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 2.1060 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -0.0480 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.0550 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -1.2600 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -2.1990 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -1.2510 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -2.1860 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > -1.38 $$$$ Molecule1447 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 3.8780 -0.3180 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.8620 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 0.5570 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.1860 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.1870 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -0.2510 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -0.8790 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -0.8830 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 0.6950 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 1.3340 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 1.3310 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1140 -0.0040 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -0.8720 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.2800 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.7210 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -1.2570 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 1.0880 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 1.7120 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1870 0.6350 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 1.7150 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -0.8690 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.7180 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.2740 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 -1.2530 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.55 $$$$ Molecule1448 junmei 3D 57 56 0 0 0 0 0 0 0 0 1 V2000 -8.4480 0.5400 -0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9680 0.5950 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 -0.6250 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 -0.7100 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3110 -1.4920 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -0.5950 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1300 -1.5030 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3550 -0.5930 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 0.6390 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 0.5820 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 1.5320 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 0.8080 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 1.6970 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 0.9880 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -0.3920 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.1570 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 -1.2550 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -0.7860 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -1.6340 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -1.1220 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 0.3370 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 -0.0570 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 1.1410 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 0.9350 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 1.7060 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 1.4250 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.0820 -0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.4520 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -0.7920 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.8740 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.5500 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.4930 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -0.0100 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.6730 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 0.5880 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.9380 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.4870 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.6710 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.2450 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 1.0070 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.2130 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -0.8370 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -1.2490 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -1.6510 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 -0.3480 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8330 -1.1870 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -0.0410 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 0.8230 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 1.0550 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 1.7030 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0530 0.5560 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6570 1.4480 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 0.3790 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 -0.6260 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 -0.4770 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -1.5580 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 -0.6960 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 -2.1520 0.8790 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 1.3870 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 1.6400 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.1150 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.8110 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 0.4400 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3190 -0.9320 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.5710 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -1.5870 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -0.0900 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 0.4850 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.7680 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 0.8850 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.6300 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 1.4150 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.2260 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.2120 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 1.0050 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.8680 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -1.6960 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.2530 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -0.4080 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -0.1310 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8670 -1.2530 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 0.7800 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 1.6630 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7820 0.9880 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 0.5580 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 0.4050 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 1.4590 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0710 -0.6250 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5150 -1.5610 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6160 -0.5010 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7840 -0.6640 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > -7.26 $$$$ Molecule1450 junmei 3D 48 47 0 0 0 0 0 0 0 0 1 V2000 -7.0890 -0.6520 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 -1.2670 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -0.0290 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 -0.7860 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9100 0.5000 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 0.9780 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 1.4440 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9270 1.7600 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 0.3600 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8040 1.1480 -1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 -0.0180 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -0.7920 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.1360 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -1.6270 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -0.4340 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -1.3150 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -0.1950 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.7470 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.9030 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.6520 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 0.5710 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 1.4560 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 0.5240 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.6790 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -0.6940 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.5680 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.7720 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -1.6840 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -0.8670 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.4250 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.2450 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 1.3200 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.7040 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 1.5600 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.9880 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -0.4760 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -0.1610 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.2940 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.0140 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -1.8160 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 -1.4440 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 0.0310 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2650 -0.4660 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 0.8210 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6380 0.6480 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1910 -0.1390 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 1.2460 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3440 1.2950 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 M END > -6.35 $$$$ Molecule1451 junmei 3D 45 44 0 0 0 0 0 0 0 0 1 V2000 -6.6100 0.6630 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1810 0.8220 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 -0.4650 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2230 -0.2860 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4580 -1.3230 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 -0.7730 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 -1.6460 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5070 -1.0230 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 0.4020 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 0.0980 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 1.2350 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 0.9070 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 1.7210 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 1.3240 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.1630 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 0.3070 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -0.9220 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.8630 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.5870 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.4220 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.0810 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -0.5210 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 0.7340 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 0.9600 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.5730 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 1.6400 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 0.1830 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.9030 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.3450 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.8360 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 -1.3160 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -1.6160 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 -0.2440 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.0470 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 0.1340 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 0.8940 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 1.2040 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 1.7480 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.5270 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 1.4040 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.2680 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1660 -0.6250 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 -1.5510 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8590 -0.7650 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7330 -0.3920 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -6.05 $$$$ Molecule1452 junmei 3D 39 38 0 0 0 0 0 0 0 0 1 V2000 5.6990 -0.7000 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3050 -0.9450 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 0.3940 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 0.1190 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5890 1.2240 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 0.8340 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 1.6780 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 1.1760 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.2860 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 0.1130 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.0800 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 -0.9080 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -1.6710 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.4120 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.0930 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.4570 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 0.7910 -1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 0.9040 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 1.5660 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 1.5360 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.0570 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.7320 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -0.5260 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -0.9080 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -1.4450 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 -1.6500 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -0.2370 -1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -1.0070 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.2030 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 0.8590 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 1.2310 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 1.6910 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 0.4030 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 1.2570 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.0800 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -0.7240 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 -0.4250 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -1.6340 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9860 -0.9270 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -4.67 $$$$ Molecule1453 junmei 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 -4.7810 0.6790 -0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 0.9740 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -0.3580 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.0060 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -1.1770 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -0.8750 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -1.6730 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -1.3000 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 0.2170 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.2370 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 0.9590 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.9470 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.6780 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 1.5010 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.0310 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.6530 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -0.6280 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -0.8370 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -1.4340 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.5320 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.0490 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -0.7590 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.4580 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 0.9990 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 1.4620 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.7800 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 0.4440 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 1.2740 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 0.0250 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -0.6150 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 -0.2170 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.5090 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -0.8880 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.63 $$$$ Molecule1454 junmei 3D 30 29 0 0 0 0 0 0 0 0 1 V2000 4.2820 0.6820 -0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -0.0880 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 0.3560 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 1.2250 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.0890 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.8330 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -1.0580 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -1.7020 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -0.6040 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.5000 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -0.4740 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.6160 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 0.6680 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.5210 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 0.6080 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 1.5080 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.6620 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.6230 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -0.5150 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -1.5120 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.8530 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -1.7220 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.0860 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.3300 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.0470 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 1.2020 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 0.6940 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 1.4620 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 -0.1850 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 1.0840 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -3.01 $$$$ Molecule1455 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 -3.8910 0.7350 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 1.4320 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1520 -0.2480 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 -1.0000 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 0.2090 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -0.9320 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -1.4450 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -1.6840 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.0390 -1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 0.7160 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -0.5380 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 0.8850 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 1.5460 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 1.5200 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.0720 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -0.4770 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.7690 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.9290 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -1.7000 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.4160 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.3110 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.1320 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.1120 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.7430 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 0.3190 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 1.0620 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.6120 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.39 $$$$ Molecule1456 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.4480 0.4940 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 0.3300 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -0.6470 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -0.8510 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.5020 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.4430 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -1.3380 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.3190 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.7900 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.8640 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.6830 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.7860 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 1.6870 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.8420 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -0.4420 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.3150 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -1.3320 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 -0.6760 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.5650 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.8640 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 0.4950 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 0.2250 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 0.7170 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 1.3800 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.81 $$$$ Molecule1457 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -3.0380 -0.5600 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -1.2720 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.2730 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 1.0370 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -0.3180 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.9610 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.6010 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 1.5970 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -0.0160 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -0.5660 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.5620 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -1.0370 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 -1.7040 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -1.6410 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.4200 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.1460 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -1.2340 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.4830 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.0640 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.8030 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 1.3680 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.24 $$$$ Molecule1458 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 3.2580 0.2740 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 1.0260 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 0.4010 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 1.3340 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 0.4270 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -0.7910 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 -1.7090 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.7800 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.7940 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.7720 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -1.7200 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 0.3880 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 0.4020 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.3260 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.2670 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.1170 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.6540 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.2570 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.6 $$$$ Molecule1459 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.8150 -0.3410 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.8860 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 0.4900 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 1.1210 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 1.1210 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -0.3680 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -1.0010 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 -1.0010 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.5190 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.1510 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 1.1530 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -0.3370 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.3120 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.9680 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 -0.9660 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 0 $$$$ Molecule1460 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 2.9390 -0.4940 0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.2960 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -0.5550 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -1.4610 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -0.5950 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 0.6890 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 1.5700 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.7260 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 0.7390 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.7070 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 0.6440 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -0.3380 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.8270 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -0.6280 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -1.3290 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -0.1440 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > -0.15 $$$$ Molecule1461 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 3.4310 0.2910 0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -0.4270 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -0.0590 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 0.7500 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -0.9740 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.2770 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -1.0160 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 0.6530 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.8090 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.9580 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.7800 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.1020 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.2110 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.4930 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.0270 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.4010 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 2.0710 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -0.5550 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.6710 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.5370 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 0.0630 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.14 $$$$ Molecule1462 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.7700 0.6140 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.3990 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -0.5260 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -1.4150 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -0.4880 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -0.6010 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.6120 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -1.5280 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 0.5780 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 1.5160 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.6080 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 0.4560 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 0.62 $$$$ Molecule1463 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 3.3550 -0.5180 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 0.2690 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.2800 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -1.1680 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.5670 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 0.0180 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.8850 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -0.8350 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 0.3000 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7660 0.4980 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.9240 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -1.8080 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -1.0740 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -0.7880 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -0.5980 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.0250 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -1.7160 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 1.5550 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.8670 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 2.3690 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 1.3590 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.72 $$$$ Molecule1464 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.1050 0.6800 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.6170 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.6150 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -1.0510 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.2290 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.5950 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -1.6270 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.0740 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 0.0450 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.0380 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.5370 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.6800 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 2.0550 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 1.9670 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -0.7030 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 -0.5730 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.3110 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -1.7660 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.52 $$$$ Molecule1465 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.5430 0.3190 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.8620 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.5410 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.1710 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.1730 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 0.2790 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 0.9070 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.3920 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.9110 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 1.1 $$$$ Molecule1466 junmei 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 -3.1140 -1.4740 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -2.2670 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -1.3790 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.3470 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -2.2650 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.1290 0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2810 -0.2090 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -0.0090 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.1130 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 0.1220 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 0.2280 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 0.3210 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 0.2220 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 0.3110 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.1020 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 0.0990 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 -0.0130 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.1040 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 1.1620 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 1.2160 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 2.2700 0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 3.0290 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 M END > -0.93 $$$$ Molecule1467 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -2.8600 -1.6380 0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -2.4260 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.3650 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -2.2310 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -1.2320 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -0.1160 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7510 -0.1690 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3140 -0.1120 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.7520 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -1.0100 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -0.0680 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -0.9300 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 0.8460 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.0980 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.7620 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 -1.0130 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.0540 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 0.8620 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.9150 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 -0.0760 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 1.1950 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 2.0310 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 1.2270 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 1.4000 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 0.6920 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 2.4090 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 1.2770 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.11 $$$$ Molecule1468 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -1.7130 -1.6060 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 -1.7440 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -0.9620 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.8810 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.5710 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.4440 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8020 0.8610 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 0.4480 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 0.0710 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.4790 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -0.3830 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -0.0540 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -1.4390 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -0.2150 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.8180 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 0.8310 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -0.5430 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 1.3530 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.3650 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 1.3810 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 0.9820 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.11 $$$$ Molecule1469 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.8610 -0.1510 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 0.7010 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.9350 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.9260 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -1.0290 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -0.3190 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -0.1200 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 0.9990 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 0.8180 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 1.4020 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 2.0750 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 2.9780 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.7420 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 2.3090 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -1.3590 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -2.2700 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 -1.5970 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.9050 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -0.0810 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -1.7370 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.5970 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -1.17 $$$$ Molecule1470 junmei 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 1.0290 1.9130 0.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 2.7580 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.3900 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.2810 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 2.1090 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.0380 0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3680 0.1170 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.1180 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -1.2000 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.0460 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.9800 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.7840 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 -1.9100 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -0.1750 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.2890 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -1.2370 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 0.4940 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -0.3610 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.47 $$$$ Molecule1471 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -2.9720 -1.2170 0.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -0.4710 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.8320 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.7260 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -0.4440 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 0.2320 -0.3130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0210 -0.1810 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 0.6930 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 1.1610 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 1.4480 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -0.4150 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 -1.1400 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 0.2060 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0400 0.9280 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.7120 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.5740 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -1.1450 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.8490 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -1.7040 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -0.4270 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 1.4600 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 1.1900 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.8700 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 2.2240 -1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.6 $$$$ Molecule1472 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 2.2280 0.0360 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -0.4020 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -0.6370 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.6130 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 -1.6740 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 0.0230 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.0240 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -0.7780 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 -1.8010 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -0.7960 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.3210 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 1.4710 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.9150 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 1.4950 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 2.0590 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 0.04 $$$$ Molecule1473 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -1.3220 -1.8990 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -2.3930 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.5230 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.3120 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5480 -0.2870 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 0.3400 -0.5340 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7920 0.0890 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 0.1600 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 0.9660 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -1.1480 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -2.0100 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -1.2520 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -1.1270 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 0.2520 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -0.5860 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.2210 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 1.1870 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.8110 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 1.9450 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 2.1180 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.4490 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.39 $$$$ Molecule1474 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 4.8220 0.1300 0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 0.5270 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 0.9940 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 1.1690 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 1.9490 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.4100 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.7780 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -0.5740 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.0010 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -0.9130 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.0490 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -0.1440 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 0.9030 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -0.2560 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -0.5810 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0140 -1.3670 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 0.0590 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 -0.3490 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1910 -0.0180 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -1.4340 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 0.1080 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 1.3500 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 1.5920 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 2.1500 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 1.2860 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -1.0800 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -0.3560 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -1.2590 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -2.0230 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.46 $$$$ Molecule1475 junmei 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -6.0520 0.2030 0.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 0.5880 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7540 -0.2080 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8070 0.6460 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4920 -0.9470 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -0.8310 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -2.0390 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.0200 -0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9300 -0.0920 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -0.3500 -0.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9830 0.8520 -0.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8210 0.8180 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 0.8450 0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2920 0.8780 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -0.4310 -0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2360 -0.3550 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -0.5270 0.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3350 -1.6410 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -1.4960 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -2.6230 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -1.6510 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 -1.9210 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3130 -2.3960 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4370 -0.2830 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 0.8870 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 1.8570 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.8110 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 2.0970 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 2.9660 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 2.1870 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 2.0820 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 2.9870 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 2.0800 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6000 -0.2240 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -0.8490 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.7380 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -0.1710 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -1.8740 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -1.6920 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -1.8720 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -2.5620 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -1.6000 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.5590 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -2.4980 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 2.0520 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 2.8990 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 2.3430 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 1.5250 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 1.7050 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 2.0320 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -0.4560 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.4910 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 0.3870 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -1.3690 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 8 10 1 0 0 0 0 10 51 1 0 0 0 0 10 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 17 1 0 0 0 0 17 35 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 34 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 M END > -3.75 $$$$ Molecule1476 junmei 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.0710 0.1340 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.6720 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 0.1340 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 0.0930 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -0.7340 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.0450 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 M END > 1.57 $$$$ Molecule1477 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.0310 -2.3800 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -2.7260 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -0.9720 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 -0.7490 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.3780 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -0.8790 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.7120 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.2950 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -0.6850 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 0.7970 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 1.2450 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.3070 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 2.1500 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.7240 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 1.1300 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.3760 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 0.7340 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.1460 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 1.3180 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 2.1680 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.7990 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 1.2480 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 -0.3020 -1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -0.6980 -2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -0.8870 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -1.7270 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > -2.55 $$$$ Molecule1478 junmei 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -0.4320 2.1200 -1.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.3520 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 1.9160 -0.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0500 2.8250 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 0.7700 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 0.3040 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 0.7540 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5360 -0.7510 1.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -1.1120 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -1.3340 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -2.1460 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -0.8520 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -1.2920 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 0.2030 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 0.5610 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 1.7350 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 2.6240 1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 0.6110 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -0.4190 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.3930 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -1.5300 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -2.3120 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -1.6270 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -2.4820 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.6090 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.6800 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 0.5020 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.2640 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.85 $$$$ Molecule1479 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 0.1190 -2.1550 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.3190 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -0.7830 -0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6330 -0.6600 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 0.0600 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -0.2230 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 0.3820 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -1.2720 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 0.0250 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.2890 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -1.3430 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 0.3070 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 -0.0800 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 1.5650 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 1.8860 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.7910 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4980 2.1280 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.4400 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.3560 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.0330 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.5290 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.4830 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 0.7040 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 0.0930 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.15 $$$$ Molecule1480 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -1.6060 -1.4130 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.3810 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -0.2150 0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0480 -0.2380 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -0.1300 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -0.1310 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 0.7530 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.1230 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.0220 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 1.1380 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 2.0310 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 1.1890 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.1220 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.3430 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -1.2790 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.3690 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -2.2700 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 0.9580 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.8050 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 1.8990 0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.0180 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.62 $$$$ Molecule1481 junmei 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 -0.1200 1.0060 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 0.8850 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.0440 0.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1580 -0.9790 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 0.0840 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.0290 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.7210 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 0.0130 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -1.2380 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -2.1490 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -1.3070 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -2.2680 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.1270 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 -0.1800 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.1240 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 2.0320 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.1940 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 2.1590 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.0420 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 1.1350 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 2.0460 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.1330 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 2.0380 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -0.0480 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 -0.0490 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 -1.2260 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 -2.1350 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -1.2250 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -2.1380 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 28 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.52 $$$$ Molecule1482 junmei 3D 36 35 0 0 1 0 0 0 0 0 1 V2000 -4.9120 1.3090 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 0.8370 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.3650 -0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6990 0.8970 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -0.5010 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -1.2500 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -1.0100 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.3450 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 1.0820 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 0.8640 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.5450 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -1.2810 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.0660 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 0.2980 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 1.0340 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.8190 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -0.5910 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -1.3270 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -1.1120 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.2520 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 0.9840 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 0.7750 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -0.6420 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -1.3360 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -1.2190 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3000 0.1640 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 -0.5280 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 0.8800 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6380 0.9080 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 1.3740 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6620 0.2080 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 1.6870 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0410 -0.5110 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9660 -1.2280 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1500 -1.0510 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9200 0.1150 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.94 $$$$ Molecule1483 junmei 3D 30 29 0 0 1 0 0 0 0 0 1 V2000 -4.0050 -1.1490 0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -1.5300 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 0.2180 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2530 0.7080 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 0.3790 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -0.0470 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.4420 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -0.3110 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.1540 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -1.3680 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.1840 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -0.6610 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 0.8740 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.8600 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -0.3450 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -1.8920 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.8810 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -1.4650 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -1.3690 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 0.5230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 1.1000 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 1.0350 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 0.4380 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.1150 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1420 1.4440 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8290 -0.0680 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 0.8640 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 0.8250 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 1.9070 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 0.3340 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.74 $$$$ Molecule1484 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -3.1550 -0.0750 -1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -0.9910 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 -0.0420 0.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9130 -0.5170 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -0.8420 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -1.8770 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -0.8260 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -0.3110 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.6990 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -0.2930 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -1.2120 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -2.2370 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -1.1860 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.8070 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.8040 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.5540 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.5680 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.5870 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.3470 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 0.8600 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2270 1.8430 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.1080 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 0.8500 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 1.4130 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 1.8930 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.4440 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 1.9620 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -2.09 $$$$ Molecule1485 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -1.4220 -2.0300 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -2.6480 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.8190 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7190 -1.0590 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -0.2670 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -1.0720 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 0.5020 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.3510 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 0.7200 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 1.2030 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.6450 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 -0.9540 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.5250 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -0.0350 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 0.8880 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 -0.7440 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 0.2480 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8120 -0.6560 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 0.5660 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 1.0420 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.1540 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -0.3370 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.3950 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 1.4450 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 1.2080 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 2.0130 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 2.0560 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.98 $$$$ Molecule1486 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -2.7800 1.2680 0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 2.0810 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 0.1810 -0.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3000 0.3080 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.1750 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.1070 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.6540 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 0.0510 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -0.9110 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 0.8530 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 0.1460 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.1090 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.6530 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 0.0160 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.9470 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.8140 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.1110 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 -0.6890 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 1.0750 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 0.0160 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -1.1270 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -1.1130 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -1.9730 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.2430 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.55 $$$$ Molecule1487 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -1.4780 1.4320 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.3180 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 0.6540 -0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9980 1.1240 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 0.6410 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 1.6690 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 0.0700 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 0.0450 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.0070 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.5830 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.1520 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 1.2010 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -0.3850 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.4470 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 -0.3610 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 0.0880 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -1.5000 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -0.7600 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -1.2080 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -1.3770 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -0.7340 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.1480 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -0.2980 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.7530 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.47 $$$$ Molecule1488 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.1750 -1.2850 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -2.0980 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -0.1970 0.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7000 -0.3230 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -0.1940 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -1.1260 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 0.6350 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -0.0720 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 0.8890 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -0.8740 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 -0.1690 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 -1.1310 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.6300 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.0420 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -0.1140 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 -0.8420 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.9220 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.1100 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.0980 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 1.9570 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 1.2240 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.89 $$$$ Molecule1489 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.9290 1.9720 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 2.7040 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.9420 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.3710 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.5320 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 1.4140 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1220 0.1920 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.5670 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -0.7830 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.4810 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.1470 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 0.7930 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.0300 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 -0.9170 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.2130 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.2030 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -0.8740 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.0710 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -1.8590 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.5460 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.2930 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 0.2580 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 0.3970 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.9960 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.4 $$$$ Molecule1490 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -0.8750 1.6340 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 2.4010 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 0.5480 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2200 0.8240 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.2780 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 1.1760 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -0.5360 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -0.0800 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.0190 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.7090 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.2420 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.5020 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 -1.0350 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 0.6920 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.6870 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -0.9120 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -1.5430 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -0.4640 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 0.3680 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.2470 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.3650 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.8 $$$$ Molecule1491 junmei 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 -1.4600 -1.5000 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -1.4170 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -0.2240 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2060 -0.3140 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 0.3320 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.3330 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 0.3940 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -0.5530 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.5520 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.6280 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.0410 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.0340 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 -0.6020 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 0.1120 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 0.7160 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 1.6980 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.8180 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 0.3120 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.29 $$$$ Molecule1492 junmei 3D 19 18 0 0 1 0 0 0 0 0 1 V2000 0.6480 -1.1880 -1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.5500 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.9790 0.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2760 -1.8920 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -0.8020 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -0.7850 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -1.6800 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 0.4510 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.3560 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 0.4460 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 0.4910 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 1.3060 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 0.6670 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -0.4490 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 0.1500 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 0.1100 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.1880 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.8960 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 1.2640 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.59 $$$$ Molecule1493 junmei 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -2.4390 0.7820 1.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.6970 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 0.3400 -0.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8910 0.9690 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.5040 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.5690 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.1550 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 -0.2550 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 0.1140 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -1.3130 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.1250 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -0.4470 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.3150 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 1.6850 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.3400 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.9660 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.0440 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -0.9810 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -0.7470 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 -2.0770 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -1.1010 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -1.1260 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 -1.4670 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -1.7530 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.38 $$$$ Molecule1494 junmei 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.5200 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4950 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1920 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.2130 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.5400 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -1.5720 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 -0.5420 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5330 0.1200 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 0.1340 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.1410 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.4500 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.5400 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.5420 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -1.5720 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.1200 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.4490 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 1.1410 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.1330 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.24 $$$$ Molecule1495 junmei 3D 15 14 0 0 1 0 0 0 0 0 1 V2000 0.6440 1.5690 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.5370 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 0.2470 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4540 0.2770 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.4670 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.4970 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.4750 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 0.2200 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 1.2400 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -0.3340 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 0.2390 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -0.5040 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -1.5190 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -0.5440 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.0110 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 0.43 $$$$ Molecule1496 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.6700 1.0080 0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.7180 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 0.3420 -0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5660 0.6750 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.7380 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.4570 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 1.8260 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1400 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -0.0970 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.1620 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.4460 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.7300 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 2.0510 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.1300 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -1.5430 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.8920 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -1.8840 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -1.1640 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -1.6900 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -1.5370 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.3560 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.8 $$$$ Molecule1497 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.0070 -1.5610 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -2.0070 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.2300 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.2370 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 0.4920 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.4510 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 1.5350 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -0.1150 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 0.3550 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.4880 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 1.5320 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.4440 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -0.1160 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.0320 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1.12 $$$$ Molecule1498 junmei 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 -2.1360 0.4860 -1.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.2700 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -0.3390 -0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7950 -1.3730 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 -0.0590 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.2580 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -0.7070 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 0.9830 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -0.1320 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.1640 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.0180 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 1.3550 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 2.3510 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 0.2510 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 0.3980 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.0440 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.8930 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 -1.2360 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -2.2370 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.92 $$$$ Molecule1499 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 0.0760 -1.6340 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -2.0860 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.3110 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -0.3410 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 0.4230 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.4410 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 0.4550 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.0990 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 0.4080 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 0.4400 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.4270 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.1220 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 0.43 $$$$ Molecule1500 junmei 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -3.5030 0.2100 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 -0.4800 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 0.5110 0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2520 0.8540 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.7690 0.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8040 -1.4520 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.5530 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.4790 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 0.2260 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -0.2060 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 0.6470 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -1.0610 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 0.1280 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -0.7250 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.9900 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 0.4520 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -0.4060 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 1.3110 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 0.6860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.4810 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 -1.7500 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -0.8460 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -2.3970 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.6770 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 2.0500 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.3720 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 2.4900 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 24 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -1.72 $$$$ Molecule1501 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.3670 0.2580 -0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.8570 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.3430 -0.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8750 -1.0180 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 0.7530 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3200 1.5230 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 0.2810 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.1210 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.0030 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.9000 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -1.0700 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -0.6900 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.8030 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.4490 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 1.8400 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.7610 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 2.2810 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -1.1690 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 -1.9700 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -1.6140 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.5440 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.72 $$$$ Molecule1502 junmei 3D 28 27 0 0 1 0 0 0 0 0 1 V2000 0.0230 -1.5520 -1.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -1.8780 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 -0.2560 -1.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5110 0.3500 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.2430 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2550 -0.3900 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -1.3830 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.4020 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -1.2390 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -2.6420 0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -3.3150 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.1070 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 1.3320 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 1.0400 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 2.2630 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 2.0370 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 3.1700 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 2.4390 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 0.3320 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.3860 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 0.2740 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -0.3880 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -1.4670 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -0.1380 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 0.0610 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 -0.4390 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.1990 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 1.1400 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -0.54 $$$$ Molecule1503 junmei 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 0.3550 -1.1140 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 -1.8220 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -0.4330 -0.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5030 -1.1600 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 0.2150 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.7580 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -0.8620 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -1.5680 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.4010 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -0.3950 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 1.2040 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 1.6050 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 0.7050 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 2.0350 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 0.5990 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 1.2670 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.1880 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -0.0840 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -0.6570 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.7520 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 0.6740 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -0.7 $$$$ Molecule1504 junmei 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 -1.5150 1.4380 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 1.4300 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 0.2410 -0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7750 0.2550 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.1540 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 0.1610 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -1.1270 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -2.0040 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -1.2020 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -1.1100 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 1.3640 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 1.2880 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.3950 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 2.2890 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.9320 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.8630 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -1.0200 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 -0.7580 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -0.2 $$$$ Molecule1505 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.2780 -2.0820 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -2.2470 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.6950 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -0.4410 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -0.4600 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -1.2660 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.8340 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 0.9050 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 0.8170 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 1.7140 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.5600 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 0.3220 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.6170 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -1.4590 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 0.0640 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -0.1200 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -0.4500 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 0.0350 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.5260 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.2190 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 1.5850 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 1.8650 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 2.0530 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.9470 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.22 $$$$ Molecule1506 junmei 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 0.1190 2.0120 -1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 2.7700 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 1.7990 -0.2580 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0920 2.7070 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 1.6030 0.6900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2250 1.5190 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 2.7560 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 2.6390 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 0.3700 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -0.8110 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -0.8330 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -1.9760 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -2.8810 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 -1.9670 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -2.8620 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.7910 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.7850 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.3740 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.2670 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.6460 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.6810 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 1.5400 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.4060 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -0.3730 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -1.5370 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -2.3730 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 -1.5830 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -2.4560 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -0.4950 -1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.5530 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > -1.93 $$$$ Molecule1507 junmei 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 0.0880 1.7470 0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.2450 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 0.9350 -0.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9520 1.5940 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 0.0050 -0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0230 -0.5390 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.7850 -1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.1970 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -1.0320 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.7090 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.6210 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -0.4170 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -1.1030 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 0.1780 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.4380 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.8980 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -0.6380 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.0880 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 0.7 $$$$ Molecule1508 junmei 3D 26 25 0 0 1 0 0 0 0 0 1 V2000 0.0530 -1.3950 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.9120 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.0460 -0.7790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1020 0.5290 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.4770 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1870 -0.1790 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.7670 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 2.3540 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.5670 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3130 1.0630 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.3570 -0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 0.8920 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -0.7970 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -1.2410 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -1.4670 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -0.6420 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 -0.2690 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 0.0370 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3470 -0.5400 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 1.3670 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 1.8560 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.5380 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.0940 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -1.5440 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.6110 0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -1.1780 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1.09 $$$$ Molecule1509 junmei 3D 52 54 0 0 1 0 0 0 0 0 1 V2000 -5.5000 1.5270 -0.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 2.3000 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 1.4760 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 2.3790 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.2870 -0.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8810 0.4940 -0.0030 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6390 0.8490 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.7350 0.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4380 -0.2860 -0.3360 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3390 -0.0810 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.3390 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -2.2690 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 -1.5380 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.7970 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -1.5160 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -0.6740 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 0.5440 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 1.3450 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 2.2820 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.0170 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 1.8830 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 2.8090 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.5990 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.3130 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 2.5260 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 0.9980 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6840 2.0720 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4030 0.2850 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 0.4950 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 -0.7920 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 0.6470 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 0.7380 -1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 -0.3310 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7150 1.2260 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3020 1.1480 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -1.9000 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -2.8110 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -1.6600 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -2.1870 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -3.0210 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 -2.4690 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 -0.9600 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -0.7470 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -1.2000 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -1.2330 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.4700 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -2.1500 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.4990 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 0.1310 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1340 -0.0400 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 -0.7080 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 1.0410 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 49 1 0 0 0 0 5 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 6 8 1 0 0 0 0 8 45 1 0 0 0 0 8 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > -3.8 $$$$ Molecule1510 junmei 3D 30 30 0 0 1 0 0 0 0 0 1 V2000 -2.9360 -1.2320 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -1.3350 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.0080 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 0.8220 -1.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.3210 0.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1510 -0.5380 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.2750 0.4460 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4470 0.0290 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.7500 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 2.3090 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 2.2180 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 1.7480 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.4950 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 1.9950 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.0150 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -0.7820 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 0.5760 -1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 0.3210 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.6890 -1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -1.2810 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.2120 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.2820 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -1.9560 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -2.4910 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -1.9270 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -2.5110 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.2240 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -0.7800 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 0.4770 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 0.9180 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 27 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 23 1 0 0 0 0 6 19 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -1.42 $$$$ Molecule1511 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.5200 -1.7760 -1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -2.5450 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -1.5060 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -2.2320 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.4030 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 0.2930 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.5090 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 2.0440 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 2.0150 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 2.9450 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2240 1.2940 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 1.6700 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 0.0920 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -0.4200 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.2930 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 0.4030 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -0.0920 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 0.4200 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -1.2940 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -1.6700 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -2.0150 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -2.9450 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -1.5090 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -2.0440 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 1.5060 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.2320 -1.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.7760 -1.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 2.5450 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 M END > -2.28 $$$$ Molecule1512 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.7000 -0.3780 -0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -0.1550 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.6880 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 1.7820 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 0.5700 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -0.6870 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -0.7320 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -1.6810 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.4500 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 0.4030 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.6920 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 2.6030 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 1.7510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.7270 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 -2.0080 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -2.8140 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -1.9540 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -2.2550 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.06 $$$$ Molecule1513 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.2930 1.2030 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 1.8600 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 1.6410 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 2.7940 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.8130 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -0.6030 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.3250 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -2.3930 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.6850 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.2530 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 0.6830 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 1.1690 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 1.4290 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.4940 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.3340 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -0.8500 -0.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -2.6180 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -3.0260 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 M END > -2.11 $$$$ Molecule1514 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.4830 -0.6490 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -0.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.2830 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 1.4760 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.1150 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 0.8490 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 1.9050 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.4520 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.9160 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -1.2290 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.8810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -2.9310 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 -1.4850 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -2.2500 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 1.4970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 1.0890 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 2.3650 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.8060 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.14 $$$$ Molecule1515 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.4580 1.0700 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 0.9380 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -0.0980 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.1640 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -0.0830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.1430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 2.0860 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 1.1590 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 2.1050 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.0470 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.2710 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -2.2030 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.2910 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -2.2470 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -0.0280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 0.8630 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 -0.9090 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.0230 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > -2.6 $$$$ Molecule1516 junmei 2D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.7610 -1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -0.9080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 1.1870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.1390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -2.0790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -1.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -2.1110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 0.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 0.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5120 1.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 2.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 1.2950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 2.2550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -1.55 $$$$ Molecule1517 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.7590 0.0010 1.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 0.0010 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 0.0000 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -0.0010 -0.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 0.0000 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -0.0010 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 -1.2550 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.1430 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 -1.2850 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2550 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -1.2830 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.1400 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 0.0000 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.0000 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.0000 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 1.2550 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 2.1400 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 1.2820 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.2550 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.2850 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 2.1430 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.45 $$$$ Molecule1518 junmei 3D 29 28 0 0 1 0 0 0 0 0 1 V2000 2.9430 0.1870 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -0.1100 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -0.5920 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.5770 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -0.2810 -0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7180 -0.5400 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -2.0430 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.4870 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -2.6030 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -2.1660 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.0570 1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.2020 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -0.6200 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 0.9990 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.1410 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -0.3090 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.2400 0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 1.5810 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 1.1510 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.2690 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 1.2780 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 2.3140 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 3.1070 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 2.5040 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 3.2670 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.1930 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -2.2400 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -1.0750 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.9430 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 26 1 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -0.29 $$$$ Molecule1519 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.6260 0.3640 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1830 1.0860 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.5570 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 1.5840 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.4350 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.6230 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 -1.8580 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -2.2900 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -0.1220 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 1.0820 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 1.7720 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 1.3910 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 2.3140 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 0.4980 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 0.7360 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -0.7060 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -1.3930 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -1.0160 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.9390 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.06 $$$$ Molecule1520 junmei 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 1.8790 0.9610 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.8740 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.2380 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 -1.2760 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -0.2710 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -1.4120 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -1.4150 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -2.2660 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.0160 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 1.3880 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 1.7570 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.8820 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 0.01 $$$$ Molecule1521 junmei 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 3.3870 1.5900 -0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 1.9060 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.3620 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -0.2200 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -0.2810 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 0.4290 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.1110 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.7860 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.0940 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -0.4310 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.8180 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -2.2250 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.6860 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -3.7500 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 -2.1720 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -2.8520 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 0.4310 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 0.0340 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 1.8180 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 2.4770 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 2.3460 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 3.4130 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.4910 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.9400 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 9 10 2 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > -2.65 $$$$ Molecule1522 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.5940 -1.1260 -0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 -1.0540 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.0280 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 1.0190 -0.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 0.0810 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -0.7830 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.9860 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.0800 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -1.1320 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -2.0650 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -1.1330 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -2.0640 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 0.0760 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.0750 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.2860 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.2150 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 1.2890 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.2210 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -0.89 $$$$ Molecule1523 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.8320 1.0720 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 0.9880 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 -0.0930 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -1.1080 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.1280 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -1.0770 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 0.6820 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 0.0280 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -0.7730 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.9760 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -0.0080 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 1.1810 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 2.1260 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 1.1440 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 2.0590 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -0.0820 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -0.1100 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -1.2720 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -2.2150 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.2360 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -2.1550 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -1.41 $$$$ Molecule1524 junmei 3D 56 55 0 0 0 0 0 0 0 0 1 V2000 -9.5100 1.8670 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4300 2.1360 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0530 1.2680 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8070 1.1270 -1.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6090 0.7820 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9550 1.6110 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 0.4750 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3740 -0.4020 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1010 -1.1810 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 -0.0820 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 -1.0010 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -1.3090 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9100 -1.8830 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 -0.0150 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1240 0.4020 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 0.7990 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 -0.6830 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -1.5230 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 0.0570 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -1.1710 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.3300 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -1.9060 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -1.8490 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.2730 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -2.6610 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -0.8750 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -0.5190 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -0.0290 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -1.5790 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -1.8670 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -2.4830 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -0.7130 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -1.3410 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -0.3860 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.5100 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1390 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 0.1830 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 1.3730 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 1.6560 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 2.2800 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.6690 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 0.3230 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -0.1830 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 1.6390 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 2.0490 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 2.4610 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3140 0.9570 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2600 0.1180 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0280 1.6840 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 0.4620 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 1.2880 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1660 -0.3340 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2360 -0.0850 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2570 -0.9160 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5720 -0.4370 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9090 0.7000 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > -5.68 $$$$ Molecule1525 junmei 3D 50 49 0 0 0 0 0 0 0 0 1 V2000 -7.2450 2.4120 -0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9050 3.0770 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1310 1.4450 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 1.4900 1.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 0.3130 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 -0.1440 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -0.4370 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 0.8330 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 1.3740 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 1.5250 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -0.2920 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -1.0210 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 0.1620 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -0.9910 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -0.2620 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 -1.4000 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -2.1570 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -2.5910 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -2.9240 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.7370 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -0.6850 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -2.3330 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.0000 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -3.0750 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -1.5490 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -1.4150 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -1.5800 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -0.3420 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -2.0740 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -1.7970 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -3.1580 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -1.6790 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 -2.2490 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -1.9440 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -0.1840 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.4000 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 0.0800 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 0.1260 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -0.3950 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -0.2370 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 1.6290 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2790 1.7710 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 2.1540 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 2.2230 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 2.1770 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 1.6590 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 3.6860 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9820 4.2650 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6540 3.7580 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 4.0940 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -6.81 $$$$ Molecule1526 junmei 3D 47 46 0 0 0 0 0 0 0 0 1 V2000 -6.9290 -1.6840 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 -2.2610 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3170 -0.3820 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0600 -0.0620 -1.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8370 0.6660 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6470 0.1880 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6250 1.4070 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 1.3840 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 2.1650 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7590 1.8510 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 0.4280 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.3170 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -0.0720 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 1.2070 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 1.9000 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.7850 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 0.2930 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 0.9240 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.4290 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4200 -0.4470 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -1.0810 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 0.2750 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.3560 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -2.0430 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.9390 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -0.5710 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 0.1680 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -0.0650 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.5250 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -2.3170 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.9780 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -0.8310 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.3350 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 -1.6070 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 0.1890 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 -0.3070 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 0.9650 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 0.8830 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5970 1.6780 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 1.3320 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -0.0690 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 -0.8180 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 -0.5690 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 0.7060 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0290 1.4470 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6470 0.0140 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6690 1.2090 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -4.31 $$$$ Molecule1527 junmei 3D 44 43 0 0 0 0 0 0 0 0 1 V2000 -6.5810 2.2720 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9810 2.8610 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 0.9520 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4780 0.6310 -1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 -0.1180 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9740 -0.9220 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 0.3100 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9280 -0.7110 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -1.1050 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 -1.5330 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 0.3300 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 0.7010 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.1680 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.2250 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.6170 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -0.6630 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -1.2690 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 -2.1150 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -0.8310 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 -1.8180 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.2090 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.6390 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.7670 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.3270 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 0.0140 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -1.4190 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -1.9430 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.1470 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.4000 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.3570 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.9380 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 0.2780 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8150 -0.4780 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 0.8200 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 1.2940 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 1.8240 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 2.0180 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9310 0.6350 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 0.1820 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 -0.1350 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0510 1.6760 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9780 1.1920 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 2.4510 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1950 2.1290 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -5.33 $$$$ Molecule1528 junmei 3D 38 37 0 0 0 0 0 0 0 0 1 V2000 -6.3280 -0.0050 -1.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 -0.5490 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9570 0.4340 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6270 0.1260 1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7200 1.3140 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 2.0570 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 1.8380 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.5100 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -0.0380 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 1.2200 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -0.4710 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 0.0810 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -1.1570 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 -1.3150 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -2.0600 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -1.8340 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.4810 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 0.1990 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 0.0930 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.4010 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -2.0350 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -2.0410 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.6280 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 -1.3600 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.0410 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 0.1780 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 0.9130 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -0.4910 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 0.9460 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.5720 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 1.5920 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9410 0.0210 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.6530 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7910 -0.5660 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 0.8410 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1230 1.5180 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 0.1700 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4120 1.4210 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -4.62 $$$$ Molecule1529 junmei 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 -5.3840 1.5170 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2070 2.0110 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3590 0.4940 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 0.2890 -0.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -0.3910 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -1.2320 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -0.7720 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 0.3930 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 1.1880 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.8480 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.4970 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.1140 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -1.2980 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -1.1090 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -1.8420 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -0.3400 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -1.8390 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -2.1550 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.7340 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -1.0180 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -1.6570 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -0.7620 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.2660 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.9220 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 0.0250 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 1.0450 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.2230 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 2.0090 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 0.3250 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 0.0920 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 -0.5990 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3640 1.2130 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4360 1.4510 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 0.6850 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 2.1370 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.55 $$$$ Molecule1530 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -5.2440 -0.6410 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -0.8940 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 0.4550 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 1.0130 -1.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 0.9900 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 0.6830 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 2.0800 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.5070 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.0170 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 0.7800 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -1.0090 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -1.5190 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -1.2640 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.5400 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.3460 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -2.6210 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -0.9780 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -1.7830 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.6530 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 0.1750 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 0.9240 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.2110 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 0.8680 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 1.2390 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 1.7190 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 -0.0590 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -0.4810 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -0.8690 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8770 0.7160 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 0.0410 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 1.5190 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 1.1400 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.44 $$$$ Molecule1531 junmei 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 -5.7070 1.0910 0.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 1.5700 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 0.4390 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 0.5070 -1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -0.3710 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.9810 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -1.0290 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.5440 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 1.2000 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 1.1610 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.2370 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.8670 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.4860 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.1120 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -0.5330 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -1.9270 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 -1.7340 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.8150 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -2.7420 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -0.9810 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.5480 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -0.9580 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 0.4570 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 1.0310 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.4590 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 1.1640 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 1.0850 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 2.2200 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 0.5880 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -0.0020 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.8740 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 1.4670 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3820 0.4940 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.4 $$$$ Molecule1532 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -4.5320 1.4190 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 2.0290 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.2150 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9170 0.0070 -1.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -0.8720 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -1.8380 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -0.7080 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -0.9110 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -1.0410 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -1.7730 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.3670 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.4830 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.2260 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 0.3740 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 1.3730 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.1780 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -0.6520 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 -1.6530 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -0.4560 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.6370 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 -0.7780 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.4750 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.6560 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 0.8320 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 1.5010 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 0.5500 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 1.4790 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.2740 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.3780 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.75 $$$$ Molecule1533 junmei 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -5.3450 0.6400 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 0.4280 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -0.3680 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 -1.4160 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -0.1900 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.1580 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 0.1710 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.8110 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 1.7490 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.4240 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.1120 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 1.4680 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 1.9050 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.1090 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.8810 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -0.5020 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.2840 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 1.0470 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.6910 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.9380 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -1.6950 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -1.3570 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -0.5660 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -1.4520 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 0.1940 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -0.0500 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 1.1180 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -0.8900 1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -0.4690 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M END > -1.89 $$$$ Molecule1534 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -4.5060 1.2690 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 1.3460 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -0.0120 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -0.9230 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -0.3060 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -1.3450 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 0.3440 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.0650 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.9910 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 -0.6480 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.4970 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.4170 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -1.5380 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 0.3800 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.3000 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 1.4220 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 -0.0500 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -1.1070 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 0.5300 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.1960 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.2390 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -0.4460 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.1100 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 0.0630 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 0.5380 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -1.1520 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.3 $$$$ Molecule1535 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.6720 -0.8730 0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -0.7440 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 0.2610 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.3060 -0.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.2260 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.2440 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.2500 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -0.5610 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -0.0600 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.5570 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.7250 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.3830 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -1.1960 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.6080 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 1.2510 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.1090 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 0.3730 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -0.2480 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.3310 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.1230 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.06 $$$$ Molecule1536 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -3.6240 1.2340 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 1.3040 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -0.0530 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.9770 -0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7940 -0.3370 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -1.4110 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.1690 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.1530 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 1.2290 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -0.3490 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.1510 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 0.3510 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -1.2280 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.3380 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.1670 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.4120 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.0520 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 0.9750 0.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -1.2360 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -1.3070 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 M END > -0.82 $$$$ Molecule1537 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.8550 -1.2710 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -1.4260 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 0.0500 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 0.8980 -0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 0.4650 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 0.0050 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.5500 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0310 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0540 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4890 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.4640 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.5490 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 0.0030 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 0.0490 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 0.8980 -0.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -1.2720 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -1.4270 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 M END > 1 $$$$ Molecule1538 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.8230 1.2430 0.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 1.5310 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.0820 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.7750 -0.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.7010 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -1.7310 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -0.1490 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -0.7090 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.2470 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -1.2280 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.7070 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.6470 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 1.2290 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 1.2650 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.19 $$$$ Molecule1539 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 4.9900 -2.3000 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -2.8520 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2130 -1.1800 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -0.9690 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 -0.1980 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.5320 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.7500 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.5430 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.0990 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -0.1620 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.5380 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 2.7300 -0.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.1350 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -0.2190 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -0.9940 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -0.6060 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.6590 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 0.3510 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.7050 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 2.4780 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 2.0910 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 3.1400 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -0.0400 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -1.1280 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -1.6560 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -1.5170 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -2.3480 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 -0.8200 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 -1.1190 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.2650 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 0.7970 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 0.6520 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 1.4600 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -5.06 $$$$ Molecule1540 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -2.4550 1.2020 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.2090 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -0.0550 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -1.0320 0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -0.2410 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.3250 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -1.2980 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.2420 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3070 1.2980 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -0.3240 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.0550 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 1.0320 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -1.2020 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -1.2100 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 M END > -0.2 $$$$ Molecule1541 junmei 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.4070 -0.7450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 -0.4310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 0.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.4340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.6510 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -0.6510 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.8490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 M END > 1.22 $$$$ Molecule1542 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -1.0330 -3.2400 -0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -4.1060 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -2.4050 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 -2.8090 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -0.9860 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -1.1060 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -0.1890 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 0.7800 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.9410 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 1.5480 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 2.2870 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.3560 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 1.9460 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 0.4010 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.2580 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -0.3670 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.0860 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.2250 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 0.1340 -1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -0.1400 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.8550 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.1270 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 1.2220 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 1.7760 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 0.8660 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.1460 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.1450 1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -0.1290 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > -3.22 $$$$ Molecule1543 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.0120 -2.6180 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -3.5070 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6450 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.9580 1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1730 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1200 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 0.5540 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.6000 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 0.5090 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.0550 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.0880 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.0340 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 0.7370 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 0.2900 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 0.7190 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.7710 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 0.5540 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.5080 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.6010 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.0540 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -0.0320 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -1.0870 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 0.7400 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 0.7210 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.2940 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 1.7740 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.86 $$$$ Molecule1544 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0130 2.2980 -0.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 3.1970 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.3540 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 1.7030 1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1300 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.2170 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.8430 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -1.8980 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.7660 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.2560 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 0.7820 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.8320 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -0.3080 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -0.8400 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -0.7640 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -1.8950 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.2490 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.7890 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -0.3010 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -0.8230 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.81 $$$$ Molecule1545 junmei 3D 33 34 0 0 1 0 0 0 0 0 1 V2000 -3.6690 0.8670 1.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6590 1.3510 2.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 1.4240 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 2.4470 1.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.7650 -0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7980 0.5040 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 1.7310 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 1.2310 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.6040 -1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 2.0570 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 -0.5120 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -0.4520 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 0.5060 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.6280 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -2.8750 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -3.7960 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -2.9380 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -3.8970 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -1.7600 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -1.8220 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -1.5780 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5310 1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.4740 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.1830 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -0.7580 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 0.8860 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 1.1150 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 1.6590 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 2.4820 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.3480 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.9270 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 0.2760 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.0240 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 32 2 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.7 $$$$ Molecule1546 junmei 3D 33 33 0 0 1 0 0 0 0 0 1 V2000 -3.5370 2.0790 0.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 2.8910 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 0.9640 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 1.0760 -1.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.4080 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6430 -0.4540 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1490 -1.5530 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -1.4400 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.5590 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -2.5050 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -0.5120 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.6670 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 -0.7200 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.7500 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.8610 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -0.6800 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -0.5240 -1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.4640 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -0.4400 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -0.3150 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.7470 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -1.4280 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 -1.1700 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 0.6030 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 1.0230 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 1.5950 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 2.5300 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 1.8060 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 1.1810 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 0.3990 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 1.3540 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -0.0170 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 -0.2860 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.99 $$$$ Molecule1547 junmei 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.2850 0.6710 0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.3970 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -0.2100 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -1.2320 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 0.0860 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.4670 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 1.1600 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 2.0710 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.8080 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 1.3840 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.1720 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 -0.9280 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.5670 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.9330 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 0.28 $$$$ Molecule1548 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.7930 1.1610 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 1.2610 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.1360 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -1.0250 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -0.4830 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.4240 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 0.4280 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.3630 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.1430 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.1670 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -2.0410 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -1.3720 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -2.3760 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.2770 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -0.4380 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 1.0270 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 1.8710 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.2350 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.2500 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.48 $$$$ Molecule1549 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.6270 -1.1260 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -0.9210 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -0.0170 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 1.0980 0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.1780 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.0890 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 0.8550 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.7530 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.7680 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 1.6100 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -0.3490 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -1.2180 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -0.3010 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 0.4480 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -0.0570 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.2760 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.77 $$$$ Molecule1550 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.7920 1.1700 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 1.2730 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -0.1360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2360 -1.0270 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.4880 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.4350 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 0.4260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.3650 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 0.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.2350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 2.2500 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 1.0300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.8770 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -0.2750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.4330 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -1.3730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -2.3770 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.1710 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -2.0510 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > -2.48 $$$$ Molecule1551 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -3.4360 1.0080 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 0.9650 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -0.2220 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.2320 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.3590 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.2630 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.6920 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 1.5820 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 0.6370 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 1.4900 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -0.4640 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.3430 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.3830 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.3750 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 -1.3490 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 -0.1340 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.77 $$$$ Molecule1552 junmei 2D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4010 0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -0.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 -1.3590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 0.8850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 M END > 0.38 $$$$ Molecule1553 junmei 3D 50 52 0 0 1 0 0 0 0 0 1 V2000 -0.0640 -0.4880 0.5290 P 0 0 2 0 0 0 0 0 0 0 0 0 0.8590 -0.5150 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.8710 -0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -1.8080 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -3.1520 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -4.1050 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -5.1560 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -3.6960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -4.4270 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -2.3350 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 -2.0220 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.3900 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.0730 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.6400 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 0.1900 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 0.4660 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -3.5940 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.8930 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.9880 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 1.8820 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.6650 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 3.5990 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 4.1740 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 3.8010 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 4.5190 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 3.0840 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 2.1420 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.6050 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 3.2980 -2.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 2.7550 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.5130 2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 3.4700 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 2.1850 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.7860 3.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.5800 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -1.1260 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -0.6540 0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 -0.1860 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 0.1970 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -0.2120 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 -0.7150 -1.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.7450 -2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -1.1790 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.5610 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 0.2430 -1.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5360 0.5620 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -0.6130 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -1.6070 2.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 0.0830 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2730 -0.2870 2.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 35 1 0 0 0 0 1 19 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 2 0 0 0 0 21 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 36 43 2 0 0 0 0 36 37 1 0 0 0 0 37 47 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 2 0 0 0 0 40 45 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 M END > -6.7 $$$$ Molecule1554 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 0.1460 -0.3870 -1.1160 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.9650 -0.5850 -2.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -0.9630 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -2.1040 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -2.0690 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -3.2430 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 -3.2200 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -4.4560 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -5.3540 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -4.5010 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -5.4360 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -3.3310 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -3.3860 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0500 -0.7670 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -0.9500 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.2800 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.1090 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 1.1970 -0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 1.7990 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 2.2950 -1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 2.1720 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 2.9380 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 3.1330 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 3.6340 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 2.6890 1.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 2.8520 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 2.0350 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 1.7040 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 3.4430 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 2.7940 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 3.4540 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 4.4540 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.1610 -1.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -0.6670 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 0.2810 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.6400 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 0.7760 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 1.5140 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 0.3090 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.6800 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2530 -1.0670 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -1.1770 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -1.9480 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 0.8360 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2260 1.8700 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 0.7960 2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 0.2260 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 33 1 0 0 0 0 1 18 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 42 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -6.01 $$$$ Molecule1555 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.0000 1.6560 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.0000 3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -0.3760 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -0.0550 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -0.4810 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 1.0280 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -0.6190 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -0.1920 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -0.3680 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -1.7040 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 1.4800 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 1.7300 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 1.3870 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 1.2250 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.2340 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 3.5940 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 3.4330 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 3.7570 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 -1.1040 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -1.6760 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.9070 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -2.2550 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.6140 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -2.0520 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -3.4010 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -3.0650 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 19 1 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > 0.43 $$$$ Molecule1556 junmei 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 -1.6350 -0.1290 -0.4550 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.0540 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 0.8740 -1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 1.5910 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 2.2580 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 2.1850 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 0.9010 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.7720 0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.9610 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 1.6210 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.4150 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.0040 2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.9430 -1.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -1.7030 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -1.2970 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.8740 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -0.0620 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.6610 -1.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.2720 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -0.3280 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 1.4870 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 1.4850 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 2.3590 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8650 1.5330 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -3.0040 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -3.3080 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 -3.7800 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -2.9000 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 1 3 1 0 0 0 0 1 13 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 25 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > 0.65 $$$$ Molecule1557 junmei 3D 21 23 0 0 0 0 0 0 0 0 1 V2000 0.0000 2.3250 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 0.3360 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -1.2380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -2.2360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 -1.0740 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 0.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5600 0.3360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 2.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 20 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > -4.38 $$$$ Molecule1558 junmei 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -1.7490 2.4160 0.2670 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.6790 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.3410 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -0.1430 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 -1.1660 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 0.6750 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 1.9990 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 2.6330 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.5040 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 3.5340 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 0.1110 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.9170 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -0.5590 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.6520 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 -1.8790 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 0.0310 -1.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -0.5410 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.4780 0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 -0.3250 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.9350 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 1.0500 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 2.0220 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.0920 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 -0.0030 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -1.3490 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -2.2310 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -1.4620 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -2.4510 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -1.6560 1.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -2.5000 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.4250 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -1.9340 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.94 $$$$ Molecule1559 junmei 3D 49 52 0 0 0 0 0 0 0 0 1 V2000 -3.4690 1.7970 2.1500 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 0.3700 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -0.2570 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 -1.4590 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.9360 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -2.0300 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7500 -1.4100 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6780 -1.8450 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2900 -0.2150 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 0.2520 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4730 -3.2460 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 -4.3220 -0.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 0.2290 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.5820 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 2.4520 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 3.8470 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 4.5010 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 4.3960 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 5.4680 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 3.5480 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 3.9670 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 2.1540 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.5380 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.6450 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.6550 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.6660 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.2370 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -0.2770 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 0.7780 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -1.1980 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -2.2170 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -1.0710 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.9980 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.3590 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 1.1080 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 0.5460 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 0.5250 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.5600 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8410 1.4670 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -0.6330 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -0.6600 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -1.9420 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -2.7700 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 -2.0560 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7060 -2.0000 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -1.8180 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 -3.0030 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5390 -0.4570 1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 -0.4220 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 3 0 0 0 0 13 24 1 0 0 0 0 13 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 45 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 48 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 48 49 1 0 0 0 0 M END > -3.98 $$$$ Molecule1560 junmei 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 3.2640 2.3750 -1.3400 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 0.7290 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.1100 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -1.3040 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.8860 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -2.0360 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.3880 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -1.9490 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.0090 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 0.4820 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 -3.3970 -0.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 -3.6650 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -3.2890 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -3.2240 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -4.7450 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 0.7870 -0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 2.1330 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 2.9010 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 4.2260 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 4.7920 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 4.8380 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 5.8500 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 4.1470 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 4.6350 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 2.8310 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 2.4050 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 0.0810 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 -0.8140 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.7030 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.2740 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8740 0.6140 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -1.3180 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -2.2430 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -1.5090 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -0.9160 -0.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.2600 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 1.1300 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 0.5050 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.0490 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -2.0390 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -1.7700 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -2.9190 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 -2.2780 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 -0.8060 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -0.8660 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -1.8060 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.1330 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 44 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -4.22 $$$$ Molecule1561 junmei 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 -4.4550 0.5140 -0.5330 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -0.9070 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -0.9780 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -2.2770 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -2.4680 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -3.4120 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -4.3800 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -3.2950 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 -4.1660 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2530 -2.0450 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3100 -1.9650 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 0.1170 -0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 1.3460 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 1.5880 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 2.8250 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 2.9840 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 3.8720 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 4.8160 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 3.7020 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 4.5240 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 2.4720 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 2.4490 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -0.0100 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 0.7980 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.9010 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.0530 -0.2120 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0070 0.8750 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 0.3110 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.5210 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 1.2220 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 0.4940 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -0.7510 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.6280 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.5900 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -1.0480 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 -0.2300 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.9680 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -1.2120 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -2.0750 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -1.3750 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 0.7560 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 0.8890 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.0740 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 1.6690 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 41 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -4.74 $$$$ Molecule1562 junmei 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 -3.0300 0.9390 -1.8460 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -0.4190 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -0.7700 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -1.9330 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -2.2140 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -2.7290 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -3.6090 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -2.3820 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -3.0000 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -1.2330 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.9760 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.0590 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.2880 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 1.9070 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 3.3060 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 3.7690 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 4.1070 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 5.1810 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 3.5080 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 4.1210 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.1120 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.6900 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -0.6770 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.7500 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.5330 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -0.1490 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 0.9140 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.3000 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.9090 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.8910 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.9470 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -0.2740 -0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8950 -0.3570 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 0.0580 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8050 -1.3950 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 0.2260 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 -1.0180 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -2.0630 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -0.5690 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1200 -0.9690 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.3 $$$$ Molecule1563 junmei 3D 40 42 0 0 1 0 0 0 0 0 1 V2000 -3.7540 0.7500 -0.9620 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.7020 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -0.9150 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.2390 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -2.5130 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 -3.2680 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -4.2600 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -3.0150 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -3.8050 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -1.7370 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -1.5580 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0690 -0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 1.3570 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.7700 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 3.0920 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 3.3890 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 4.0390 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 5.0510 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 3.6750 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 4.4080 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3600 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.1570 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.2390 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 0.5970 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.0770 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -0.5780 0.0910 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7600 -1.6620 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.0500 -0.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 -0.3660 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.1690 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 -1.4400 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -0.0400 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.7070 -1.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -0.3390 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.7890 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -0.4810 -2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.1020 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -0.6300 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 0.9670 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -0.3410 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.26 $$$$ Molecule1564 junmei 3D 51 55 0 0 1 0 0 0 0 0 1 V2000 5.5190 1.3140 -0.6320 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 1.2410 0.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2370 1.5620 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -0.1170 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2300 -0.5380 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -1.0230 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 -2.0090 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.6310 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 -1.1340 0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6910 -1.5290 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 0.2340 0.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4900 0.3020 -0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8750 0.1830 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.8620 -0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9070 -1.0490 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.5390 0.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3920 -0.4320 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 0.7450 -0.0500 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7930 0.2360 -0.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6470 -0.0940 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -0.9880 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -1.6290 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.6970 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.6710 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -2.3180 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -2.2690 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 1.1960 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 1.9520 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.5450 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 2.5390 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 1.0550 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 1.6750 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 2.3160 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 2.1700 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 1.6240 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.8760 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 2.5520 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 1.1030 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -2.1620 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -3.0160 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -2.2490 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -2.1960 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -3.1800 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -2.0290 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 1.3950 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 1.4390 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 2.3490 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.4080 1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 1.3670 1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.3830 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.3670 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 11 1 0 0 0 0 11 48 1 0 0 0 0 11 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 18 1 0 0 0 0 18 35 1 0 0 0 0 18 29 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > -5.41 $$$$ Molecule1565 junmei 3D 20 22 0 0 0 0 0 0 0 0 1 V2000 1.4900 2.4740 -0.2510 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 1.0960 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.0370 -0.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -0.8680 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -1.8220 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -0.2660 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.7770 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 0.2470 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 1.6080 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 2.1150 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 3.1770 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 1.2180 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 1.5930 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -0.1670 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 -0.8440 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.6680 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -2.1530 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -2.3210 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -2.6450 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.5880 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 2 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.07 $$$$ Molecule1566 junmei 3D 57 59 0 0 0 0 0 0 0 0 1 V2000 5.8250 0.7230 -1.4830 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -0.4020 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2740 -0.4020 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1720 -0.9860 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3730 0.4620 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 0.5720 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2880 1.1800 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0060 1.8950 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -1.0400 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -1.9740 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -1.2690 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -0.1470 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.2110 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 0.7130 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -0.8870 0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 -1.3080 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.9980 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.4460 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -2.0650 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -2.5770 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -2.8590 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -1.1460 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.6570 1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 -1.5150 2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.0140 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 0.0250 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 0.9340 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.3010 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -0.0110 -0.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 1.2340 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 2.2960 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 2.1060 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 3.6040 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 4.4080 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 3.8650 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 4.8700 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 2.8190 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 3.0220 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.5110 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.7350 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -0.2170 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.3210 -2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.8810 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 1.7330 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 0.4420 -2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.3660 -3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.8090 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.5280 -4.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 2.1140 -4.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0200 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -2.8120 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -1.4150 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -2.6240 0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -3.4120 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8520 -3.8490 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -4.2160 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 -2.7960 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 41 1 0 0 0 0 30 31 2 0 0 0 0 30 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 41 42 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 M END > -3.71 $$$$ Molecule1567 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.1250 -1.5760 -0.1700 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -0.2270 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 0.9320 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 1.9310 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 0.6650 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 1.4460 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -0.7050 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -1.1280 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.2590 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.5570 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -1.2010 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -0.1320 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.1660 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 0.8160 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -0.9530 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.59 $$$$ Molecule1568 junmei 3D 37 38 0 0 0 0 0 0 0 0 1 V2000 -2.4540 1.7770 1.3080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 1.3970 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.3540 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 1.0980 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 1.6540 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.6650 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 1.9210 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 2.1630 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.9600 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 0.4980 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 1.8460 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -0.0070 -0.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.6810 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 0.2400 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.7380 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.5450 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.4970 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 0.8370 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 1.4250 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 1.0000 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -0.0470 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 1.6140 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 1.1370 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 1.2930 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 0.2600 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 1.6060 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 1.9340 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.3180 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -2.0870 0.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -3.4000 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -3.9750 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -4.0260 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -5.0790 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -3.2650 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -3.7230 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -1.8990 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.3210 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > -2.64 $$$$ Molecule1569 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -2.8360 -1.5450 1.2990 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -1.2020 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 -1.4220 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 -1.8870 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 0.2320 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9840 0.2350 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2770 0.5950 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.1140 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 0.7420 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.4800 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -0.9740 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -2.1150 -0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.0750 0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 0.7440 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.1410 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -1.0950 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -1.8150 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 -1.1010 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5470 -1.8370 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 -0.1440 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 -0.1500 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 0.8280 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 1.5730 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 0.8330 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 1.5870 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 1.6940 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.1540 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 2.4170 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.2360 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -3.14 $$$$ Molecule1570 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -2.7620 -1.4350 0.4880 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 -0.5630 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 -0.2980 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -1.1930 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 0.7150 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 0.4840 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 1.2880 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 1.5020 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 1.0330 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.2800 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.7980 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -1.7850 -0.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.1280 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.5400 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -0.2540 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.4300 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 1.0150 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 0.3510 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0470 0.8700 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -0.4040 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1430 -0.4680 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -1.0660 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -1.6320 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 -0.9840 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.4660 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 2.0480 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.6400 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 2.9300 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.3520 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -1.8690 1.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -2.5710 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 1 31 2 0 0 0 0 1 30 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 26 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.43 $$$$ Molecule1571 junmei 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.9210 -1.3880 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.5300 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 -1.5300 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 0.4160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.0680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 2.0770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 0.2350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 0.7340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 1.0420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 M END > -1.77 $$$$ Molecule1572 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.1010 2.2030 -0.2190 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.4700 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 2.0330 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 1.4880 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 0.0590 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -0.7050 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.6320 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.7530 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -0.2910 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.0260 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.5120 0.3600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.3360 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.1650 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -2.3230 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -1.3370 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.0380 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 0.4810 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.3940 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -1.0870 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -2.13 $$$$ Molecule1573 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.1630 0.9490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 1.3690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 2.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 0.1620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -1.0070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -2.0060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.4850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.1110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 1.1190 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.4670 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -0.3640 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > -2.39 $$$$ Molecule1574 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.2680 -0.8900 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -1.2800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.2760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.0610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 1.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.5320 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.0030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 1.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.1440 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -0.9850 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 M END > -1.47 $$$$ Molecule1575 junmei 2D 9 9 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.7220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.5950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 0.8280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > -1.45 $$$$ Molecule1576 junmei 2D 14 15 0 0 0 0 0 0 0 0 1 V2000 -2.1150 -1.3550 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 0.3550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 1.0870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -0.7200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.4350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.5150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -1.2580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 0.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 1.2310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 2.4510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.5 $$$$ Molecule1577 junmei 3D 29 31 0 0 0 0 0 0 0 0 1 V2000 -0.4530 -1.4690 0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -0.0780 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 0.9710 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.7630 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 -0.5990 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.1180 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -2.1870 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3080 -0.2320 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 1.1560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 1.8480 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 1.6480 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 2.7150 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -0.7650 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -1.7290 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 -0.0700 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0530 -0.8890 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -0.0490 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -1.2480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -2.2120 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -1.2130 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 0.0200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.2180 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 2.1700 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 1.1850 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 2.1220 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1020 0.0520 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6280 -0.8100 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 0.9380 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > -3.68 $$$$ Molecule1578 junmei 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 -1.0730 -1.1440 1.7990 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 0.4390 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.2040 1.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 0.6130 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.7370 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 -1.5960 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 -2.6460 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 -1.0720 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -1.7160 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4340 0.2950 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 0.7040 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 1.1320 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 2.1800 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 0.6930 2.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.9050 1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 1.8790 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.7280 2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 2.1670 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 3.3120 -0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 1.1940 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 1.5420 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.6500 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 2.4760 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 0.7720 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -0.0790 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.3590 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.4360 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -1.6860 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 -1.8920 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -2.7450 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -3.7650 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -2.4780 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -3.2920 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -1.1510 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -0.9650 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > -4.87 $$$$ Molecule1579 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 1.6320 -1.4240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 1.0320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 0.6870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.6940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -1.3370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -2.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 0.8430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 1.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.4620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 2.5400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 0.2380 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -0.8400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > -3.18 $$$$ Molecule1580 junmei 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 -0.2860 -1.4730 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 0.9770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 1.6210 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.5520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -0.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -0.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.9850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.7590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > -0.36 $$$$ Molecule1581 junmei 3D 33 34 0 0 1 0 0 0 0 0 1 V2000 0.7240 0.9530 -0.0420 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -0.2260 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 -1.3880 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.4390 -0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -0.2170 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.0810 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -0.1590 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 -0.0690 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 0.6470 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -1.1140 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 1.2580 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.0900 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 1.3220 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.3460 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -1.1970 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 -2.1710 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -1.1690 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 -1.0690 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 0.0180 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.3390 0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0280 1.7920 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 1.0500 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 1.2920 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 1.5950 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 -0.3830 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -0.9240 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -2.1220 -0.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 -1.0910 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2720 -1.8460 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 -0.3910 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 -1.5740 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 2.1770 -0.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.7510 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 2 1 0 0 0 0 2 19 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 M END > -1.88 $$$$ Molecule1582 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.6020 -1.7790 -0.1170 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -0.1950 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 0.7280 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 0.3570 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.9890 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -1.3090 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -2.3290 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -0.3150 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1140 -0.5730 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 1.0160 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 1.7850 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 1.3510 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 2.3860 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.9820 0.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -2.9570 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 1.9260 0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 0.1440 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -0.7690 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 0.7720 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.7520 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 0.8880 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 0.1180 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.0270 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 1.1000 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 2.0340 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.5750 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -2.6160 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.1490 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 1 28 2 0 0 0 0 1 27 2 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 2 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.68 $$$$ Molecule1583 junmei 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 -1.6920 1.3750 1.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 1.2180 0.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 1.1050 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 0.3840 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 -0.2890 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 0.1130 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.4840 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -0.1670 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -1.4980 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2730 -1.9620 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -1.9050 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 -2.6840 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.3000 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -1.6310 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.2370 -2.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -0.4970 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.6340 -1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 2.5710 -2.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.1510 -1.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 1.6950 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 0.1000 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.1420 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -0.8460 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 -0.7620 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 -1.9800 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 -2.7660 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -2.0890 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -2.9700 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -1.0560 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -1.2110 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 2.4040 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 3.3170 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 2.4980 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 2.2980 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 2.6650 0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 1.1890 2.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 36 2 0 0 0 0 1 35 2 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 29 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -4.16 $$$$ Molecule1584 junmei 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.0130 -0.7140 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 0.9030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 1.6010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.7430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -0.5890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -2.6350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -1.2030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.9530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 0.4630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.1430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 2.1920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.8300 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.3400 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.3400 -1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 1 17 2 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > -1.64 $$$$ Molecule1585 junmei 3D 47 48 0 0 0 0 0 0 0 0 1 V2000 -0.0930 -2.6630 0.4250 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.4440 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.0250 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -1.4950 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 0.0140 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 0.3390 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 0.6270 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 0.2660 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.7860 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -0.7730 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -1.0480 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 1.6870 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 1.1130 -0.1440 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.0310 2.6860 -0.3530 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7830 0.0460 -1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0180 -0.5510 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8680 -1.2060 -2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3910 -1.1450 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7500 0.2130 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8630 0.3040 1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1100 0.2730 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3810 1.2740 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8870 -0.1120 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0280 -0.3800 2.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.4850 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.8200 1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.0760 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 0.1860 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 0.7010 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.5190 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.0800 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 0.2330 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.0870 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -1.5480 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 1.5450 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6060 0.8940 0.0860 P 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -0.2680 1.8030 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 2.1450 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0230 1.9750 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 1.3440 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5020 2.9510 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2970 1.5250 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7680 0.0490 -1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 -1.1380 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5450 -1.4990 -2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 -0.9480 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 -1.9030 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 43 1 0 0 0 0 36 38 1 0 0 0 0 36 37 2 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 M END > -6.24 $$$$ Molecule1586 junmei 3D 61 65 0 0 1 0 0 0 0 0 1 V2000 -0.7790 3.4170 0.3440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.6970 -0.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0070 1.6000 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 0.6610 0.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2470 0.7750 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 0.8000 0.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2850 0.9880 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.4700 0.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5270 0.0680 0.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7110 0.2430 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -0.6460 -1.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1180 -1.5600 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -1.6430 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -2.5420 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -0.8270 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 -1.5190 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5640 -0.1800 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 -0.7080 -2.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.4420 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 2.1410 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 1.3540 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.9190 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 2.0640 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 2.8530 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.5740 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -2.4620 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.2210 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -1.9640 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -2.3510 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -2.7470 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.7490 0.2120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4390 -0.2790 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -1.1800 0.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5890 -2.3990 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -3.2860 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -2.1670 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -2.7660 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 -3.5610 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -3.1520 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -1.5820 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -0.2400 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.5950 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 0.0010 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 1.4550 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 2.1230 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 1.7310 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0790 -1.8150 -1.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -1.5690 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.7660 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -1.7380 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -2.4710 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.9620 1.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -1.9120 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -0.2410 2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -1.1320 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 4.7450 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 5.8940 -0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 4.4980 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 4.3120 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 5.3740 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 3.6380 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 56 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 31 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 8 1 0 0 0 0 8 52 1 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 48 1 0 0 0 0 33 34 1 0 0 0 0 33 43 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 47 2 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 58 1 0 0 0 0 56 57 2 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 58 59 1 0 0 0 0 M END > -4.28 $$$$ Molecule1587 junmei 3D 34 36 0 0 0 0 0 0 0 0 1 V2000 -1.4150 3.3410 0.7780 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 1.9160 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 1.8180 0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.7480 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -0.5850 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -1.6520 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -2.6740 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.4150 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -2.2410 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -0.1040 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 0.0850 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.9660 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 1.9660 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -0.8880 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.4510 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.3520 -0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -1.0030 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -1.7610 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 0.3400 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.6210 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.3140 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 2.3500 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.9220 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -2.1030 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -2.3200 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -2.9630 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -1.9120 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -1.7440 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -2.8060 3.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0560 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 2.9420 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 2.7010 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.8250 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 3.1770 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 31 1 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -4.71 $$$$ Molecule1588 junmei 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 -1.9930 -3.0160 -1.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -1.7340 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.8580 -0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 -0.8970 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 0.4950 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.3930 0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 1.0380 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.7990 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.3160 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -0.6070 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -1.2870 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -2.3260 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 0.9870 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 0.7000 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 1.7280 0.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.5440 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 2.3980 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 0.2460 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7110 0.0950 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.8520 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -1.8500 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.6300 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 2.2480 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 3.0770 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 2.4760 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 2.1400 -2.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.3130 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 3.0660 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 1.9720 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -3.0940 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -3.2710 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -3.0290 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -3.9480 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 30 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 13 23 1 0 0 0 0 13 14 1 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -4.63 $$$$ Molecule1589 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 4.0600 -0.7220 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -0.1650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -1.0580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -2.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.4570 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.9850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -1.6730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 0.7860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 0.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 1.6620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 2.6280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 1.1880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > -2.36 $$$$ Molecule1590 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 3.8320 0.7340 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.1180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 2.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 1.5290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 1.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 1.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 -0.2870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -2.2420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -0.7260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -1.5890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -1.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -1.8590 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.71 $$$$ Molecule1591 junmei 3D 34 34 0 0 1 0 0 0 0 0 1 V2000 3.9040 -2.7450 -0.4060 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -1.4890 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.2750 1.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 -1.8280 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.2960 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 0.5910 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 0.3140 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -0.7080 -1.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -0.8350 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.0100 -2.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.2760 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3350 0.4240 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -1.1980 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.8600 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.3630 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -1.6620 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -2.7220 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -1.1330 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -1.5040 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -1.9850 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 -0.4500 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -1.9770 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.2070 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.0210 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 2.2530 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 1.0380 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 2.0710 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 2.3100 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.7280 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 2.4130 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 2.1720 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 3.4820 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.8730 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -0.1520 2.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 34 2 0 0 0 0 6 27 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.36 $$$$ Molecule1592 junmei 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 5.0500 0.2130 0.2760 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.2030 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.4700 1.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -0.4280 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.7950 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -0.9240 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.5840 -1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -0.2490 -1.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.0500 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.6320 -2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.0660 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3280 -0.1900 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 1.5220 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 1.8450 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 1.5850 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 2.5100 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 2.1560 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 2.6100 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 3.8920 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 4.5850 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 3.8340 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 4.2610 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 0.0130 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.4790 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.5490 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -1.0090 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -2.4080 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -3.0170 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -2.5670 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -2.9220 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -3.1260 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 -3.1410 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -2.9640 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 -3.4880 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.9520 2.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 35 2 0 0 0 0 6 27 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.46 $$$$ Molecule1593 junmei 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.0450 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 -1.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -2.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -0.7720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -1.1610 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.1610 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 0.7710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 1.1610 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 1.1610 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 1.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.0630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > -0.71 $$$$ Molecule1594 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.0200 -2.4280 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 0.0880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 2.2810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 1.8270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.1090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 0.1140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.3420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -1.2220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -2.0300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -0.4880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.77 $$$$ Molecule1595 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8080 1.2620 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -0.8210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -1.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -2.4760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -1.1150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.8110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 1.3400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 2.3490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 1.5690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 M END > -2.26 $$$$ Molecule1596 junmei 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.4450 -2.5520 0.1920 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -1.0730 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -1.1130 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -1.9970 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 0.0380 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 1.2490 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 2.1520 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 1.3510 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.1380 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 0.2030 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0880 2.4100 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 -0.0470 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.7940 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.9730 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -0.0290 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -0.8730 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 0.8990 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -0.1270 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 0.7170 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 -0.1120 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -1.0570 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.15 $$$$ Molecule1597 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.4140 -0.6230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -0.9000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -1.8990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.4470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 0.8830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 1.2270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 1.3260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 1.9990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 3.0740 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -1.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -2.4580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.2880 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.2880 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.43 $$$$ Molecule1598 junmei 3D 36 36 0 0 0 0 0 0 0 0 1 V2000 -3.2250 1.3000 -0.1010 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.0660 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -0.6030 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.5070 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.6800 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 1.3480 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.2530 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -0.4150 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.9890 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -1.0830 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.2010 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 0.7750 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 0.8690 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -0.8440 0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.2540 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 -0.0570 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 -0.3400 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1190 0.5140 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6230 0.6740 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7510 0.8730 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7380 1.3110 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 0.6550 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 0.9240 2.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 0.0850 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3230 -0.0900 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 0.9670 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6810 1.9470 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -0.2820 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8880 -0.4790 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3460 -0.3500 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1290 -1.4740 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3220 0.2430 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 -1.4910 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -2.3840 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.4680 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 -1.5740 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.93 $$$$ Molecule1599 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 1.5270 -0.0050 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.3900 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.1840 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 0.9990 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -0.5890 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -1.2590 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.1890 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.1410 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.7020 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 0.8240 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -0.5890 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 0.3830 -1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.1950 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 0.9880 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -0.5910 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -1.2570 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.1970 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 0.1450 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -0.5830 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.7120 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 0.8230 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.58 $$$$ Molecule1600 junmei 3D 34 33 0 0 0 0 0 0 0 0 1 V2000 1.7940 -1.5840 -0.1780 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.3520 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.1870 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.5830 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 -0.7820 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -0.9480 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -1.7110 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5200 0.2940 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 0.4620 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -0.0350 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2400 1.2260 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.4530 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 -2.4740 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.3280 0.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.3480 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 0.4730 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -1.2730 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.2390 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.0560 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 0.7080 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 -0.3000 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 0.5190 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 -1.2480 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 -0.1850 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2140 -0.2310 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 0.7640 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 -1.0060 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.9530 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.8050 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.5970 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.6980 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.0180 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 2.5810 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.0610 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -3.35 $$$$ Molecule1601 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 2.0180 -0.1590 -0.8640 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.3510 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.6400 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.8690 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.1440 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.2250 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -2.1490 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -0.4980 -0.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7450 -0.4600 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.3250 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 -1.3180 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -0.9050 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 0.9170 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 1.8760 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.1200 0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 2.0440 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 0.8060 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 0.2390 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.0150 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.7460 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.42 $$$$ Molecule1602 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -1.2860 0.1110 0.9310 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 0.6310 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 1.6790 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 0.0350 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 0.4730 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 1.0790 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.5710 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 0.9530 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 1.8050 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.1620 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -1.1540 0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7780 -2.0550 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 -2.8950 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 0.7000 -0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 0.2260 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0220 2.1430 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 2.2650 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 2.5830 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 2.6650 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.4540 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -0.1250 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 1.5160 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 0.0850 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 0.9770 0.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 0.2390 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7710 0.6270 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 -1.0500 0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3060 -1.8030 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 -1.1510 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.4190 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -2.3260 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -2.5970 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -3.2610 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.35 $$$$ Molecule1603 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -1.2880 -0.1250 -0.9310 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.6390 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.6850 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -0.0370 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.4870 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -1.1010 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.5540 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.9610 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -1.8130 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 -0.1640 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 1.1530 -0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 2.0620 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 2.9080 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -0.6960 0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -0.2160 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 -2.1380 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7080 -2.2580 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -2.5870 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4390 -2.6550 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.4520 0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 0.1350 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -1.5110 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -0.0850 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -0.9820 -0.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8450 -0.2430 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7770 -0.6340 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 1.0510 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 1.8040 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.1550 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 2.4280 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 2.3530 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 2.5930 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 3.2710 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 3 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -1.35 $$$$ Molecule1604 junmei 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -1.0600 -1.4270 -0.5500 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -2.1550 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -1.5940 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -3.1840 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7710 -2.1540 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.1300 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -2.7280 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -2.6050 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -1.6210 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -2.6820 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.1130 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.0300 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 0.3670 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.9040 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 1.9720 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.0510 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 0.4660 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -1.3400 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.9950 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -1.8800 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -2.9500 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.1640 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 2.0630 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.0680 -1.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 2.9450 0.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 2.9000 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 3.9750 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 4.5630 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 4.6320 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 3.5170 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.09 $$$$ Molecule1605 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.9570 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.9570 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.9570 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.9560 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.9560 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.9570 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -0.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.4330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.9570 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.9560 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -1.34 $$$$ Molecule1606 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 2.3340 0.6280 0.0730 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 0.7790 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 0.4760 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5390 0.0930 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 2.1860 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 2.4980 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 2.1910 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 2.8840 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.9080 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -1.8490 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -1.0590 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 0.0430 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 0.8720 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -0.3690 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.7050 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -1.1650 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 0.8320 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.6220 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.5250 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.3630 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 0.5890 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 2.2290 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 1.7730 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 2.1220 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.5850 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.5830 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -0.1920 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 0.9100 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -2.3580 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.7760 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -2.2630 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -3.3490 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 -2.9770 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -4.3030 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -3.5100 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -3.4 $$$$ Molecule1607 junmei 3D 37 36 0 0 0 0 0 0 0 0 1 V2000 2.3180 -0.5110 0.2480 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -1.6420 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -2.1880 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -2.3560 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0170 -0.9530 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -0.2480 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.4170 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -1.6990 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.1360 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -2.3540 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -0.3080 0.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 1.1040 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 1.1920 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 1.4810 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.9890 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 1.3940 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 2.6320 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 3.3160 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 3.1870 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.8680 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 3.1040 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 3.7390 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 3.7100 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 2.6710 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 -0.7990 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 0.0390 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.4200 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -1.6200 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -2.5640 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -1.9780 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -2.5380 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -1.0720 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -2.5950 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -0.8850 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -0.0020 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -0.5940 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -1.5470 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -3.68 $$$$ Molecule1608 junmei 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -2.0330 -1.7480 0.8460 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.9950 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -0.6240 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -1.7720 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 0.0890 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 -0.2610 -0.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.5030 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.1020 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.9260 0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -1.1690 -0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -1.8220 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 -1.6730 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -1.1250 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -1.5600 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 -2.7290 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 1.4830 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.7250 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.7000 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 2.7060 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 0.9680 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.6710 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 2.6680 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 1.5770 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.9500 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.5790 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.6720 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 2.3700 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 3.5460 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -3.0000 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -3.5650 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -2.5130 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -3.6790 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -1.62 $$$$ Molecule1609 junmei 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 4.0210 -0.5880 -0.0970 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6590 -0.8600 1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 -0.9960 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 0.0020 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -1.7520 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.3940 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 0.8840 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 1.0020 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.9800 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -0.1480 -1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 -1.4170 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -2.3020 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -1.5410 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -2.5220 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -0.0230 -1.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -0.0490 -0.1460 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6980 0.1490 -0.5810 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 1.1370 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 2.4770 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 3.1090 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 2.8100 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 2.5690 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -1.4280 0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -2.6460 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0380 -2.5910 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -2.8630 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 -3.4500 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 2.1320 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 2.1490 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 3.0290 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 2.1420 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 28 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 23 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 M END > -4.57 $$$$ Molecule1610 junmei 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.1490 -0.0050 1.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.0020 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 0.8950 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.0020 -0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 -0.8860 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -0.0030 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.2190 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -2.1580 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.2180 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -2.1530 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.0010 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.0020 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 1.2170 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.1530 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.2160 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 2.1530 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > -2.39 $$$$ Molecule1611 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.6040 -0.9940 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.7270 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 0.7280 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9560 -0.5020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.1530 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -0.6560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.7480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 1.1840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 0.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.6780 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -1.0330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.5330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -2.6030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 1.5540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 1.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.7370 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 17 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -1.55 $$$$ Molecule1612 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.8330 -1.0890 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6510 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2320 0.6510 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -0.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.4380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.3030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.6330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -1.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 -1.7720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5830 0.2780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 0.7030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 1.0810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 0.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 2.4930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 0.8980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > -1.76 $$$$ Molecule1613 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.6510 -1.1090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 0.0130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 0.6420 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 0.6410 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -0.5680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.3280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -1.6850 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 -1.1280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -1.8020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 0.1720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 2.0900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 0.5200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 1.3710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.9070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 1.6020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.55 $$$$ Molecule1614 junmei 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.8820 1.1490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 0.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 0.2000 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 0.2000 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.1440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.4180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -2.3790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -3.3950 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 -2.2210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.9700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.6860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 0.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.7770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 1.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 2.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 1.3870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > -2.36 $$$$ Molecule1615 junmei 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 1.7130 3.0230 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 2.9040 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 2.3670 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 3.9060 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 2.3680 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 0.3940 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.7110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -0.6560 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 0.5670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.7080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 0.6510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -0.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.3250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -1.1600 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -1.1600 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 1.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 1.8530 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 2.5230 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 2.5230 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.9220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.0400 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -1.5590 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -1.5550 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 -3.0810 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -3.1620 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -4.0480 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -3.1950 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -3.1910 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.68 $$$$ Molecule1616 junmei 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -1.4690 3.2460 -0.1210 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 3.8660 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 3.5080 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 4.9560 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 3.5070 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 1.5410 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 0.7100 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.6120 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.1150 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -0.2230 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 1.1120 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 -0.7050 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.7090 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.1280 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 0.7620 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.7590 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -0.7360 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.3670 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -1.3710 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 0.1420 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 0.7710 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 0.7750 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4210 -0.6850 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 0.0690 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4660 -0.6160 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6840 0.6920 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 0.7000 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -1.4890 -0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -2.4710 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4140 -1.1310 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -0.2860 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.2990 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 -3.1650 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3020 -2.0150 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -2.5630 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -0.7430 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 -0.4830 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -1.5790 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 0.1170 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -2.93 $$$$ Molecule1617 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 2.4810 3.3360 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 3.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 2.5470 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 4.0760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 2.5470 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 2.1680 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.0740 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -0.1820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -0.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 0.7320 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -1.5620 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -2.3300 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -1.8780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -1.4500 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 -1.4510 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -3.3900 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -3.8330 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -3.5940 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -3.8310 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.2850 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 2.2530 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 0.2790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 1.0090 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 1.6370 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 1.6410 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 0.2930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.6040 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.2510 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.2370 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.0230 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.6010 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.2480 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 0.0290 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.2320 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 32 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -4 $$$$ Molecule1618 junmei 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 0.5260 3.2100 0.1700 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 3.9320 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 3.6250 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 5.0190 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 3.5850 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 1.4900 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.9860 0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.3580 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -1.1870 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -0.6110 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.7230 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.4220 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.4180 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 -0.9540 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -0.3680 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8640 -0.3260 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -2.1290 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -2.7190 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 -1.7530 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -2.7600 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -0.9180 0.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.9270 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -0.1800 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 0.6670 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -1.0790 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -1.4360 1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 -0.5170 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7800 -1.9360 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 0.3440 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 0.8870 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.0200 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0220 -0.4890 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 21 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.04 $$$$ Molecule1619 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 0.0560 3.2460 0.3040 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 4.0170 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 3.7310 -0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 5.1010 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 3.6810 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 1.5220 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.7900 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -0.5500 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -1.1620 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -0.3660 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.9800 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -0.9640 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -1.9740 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -0.2670 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 0.5780 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -1.2040 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0840 -2.0600 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 -1.5600 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -0.6710 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 0.2550 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 0.7690 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 0.9570 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -0.5760 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -1.3310 0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 -2.3300 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -0.8470 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -0.0130 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 -1.9520 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -2.8030 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3530 -1.5760 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0400 -2.2770 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -0.3730 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -0.0200 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -1.1950 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 0.4450 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -4.1 $$$$ Molecule1620 junmei 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 3.9260 0.1490 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 -1.4410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -2.0060 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8660 -1.2710 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -2.0050 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 0.1930 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -0.9840 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -1.0370 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.0450 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.2830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 1.3690 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 2.4840 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 2.9470 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 2.9460 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 2.2940 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -0.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -1.7700 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -1.9060 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -2.2550 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -2.2580 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 0.3420 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.1060 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 1.4260 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 -0.0750 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 0.3380 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 0.1030 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.0830 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 1.4210 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.25 $$$$ Molecule1621 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.1970 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 0.6010 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 0.6010 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.0260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.6010 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.5770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 0.6010 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > -0.45 $$$$ Molecule1622 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 -0.4750 -1.8390 -0.3220 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -2.6740 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -2.3170 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -2.4660 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -3.7480 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.1120 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 0.5060 -0.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.1460 -0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 0.4340 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 1.6510 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.3340 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -1.3270 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5330 0.1810 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 -0.6420 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 0.6510 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6240 0.9120 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.6660 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.1340 -1.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.8800 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 1.6040 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 2.6750 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 1.3090 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 1.3910 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.4780 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 1.0130 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.5910 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.7100 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 6 17 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > 0.11 $$$$ Molecule1623 junmei 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0000 -1.2190 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.0920 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.5060 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -0.8580 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -1.4580 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -1.5160 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.1610 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.8700 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 1.4740 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 1.5400 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.3040 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.0920 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 0.5060 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 0.8700 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.5410 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.3040 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.4740 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -0.8580 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 -0.1610 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -1.4580 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -1.5160 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 M END > -2.24 $$$$ Molecule1624 junmei 2D 20 21 0 0 0 0 0 0 0 0 1 V2000 5.1320 -0.7580 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 -0.9460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -1.0930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -0.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -0.4180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 2.7520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 2.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 3.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 1.5760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 1.0800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -1.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -1.2850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -2.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 -3.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -1.7650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -2.5850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 11 2 0 0 0 0 4 5 1 0 0 0 0 5 19 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > -4.6 $$$$ Molecule1625 junmei 2D 8 7 0 0 0 0 0 0 0 0 1 V2000 -2.1790 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -1.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 1.1740 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.1520 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 2.0680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 0.32 $$$$ Molecule1626 junmei 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -4.0980 -0.7640 0.3320 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -0.0590 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.8470 0.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -1.8390 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.4530 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -1.4710 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -2.4960 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -1.1660 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -1.9520 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 0.1600 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 0.3980 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 1.1730 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 2.1860 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 0.8650 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 1.6480 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 1.2200 -0.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 1.6150 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 1.7810 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > -1.77 $$$$ Molecule1627 junmei 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0000 3.3860 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8900 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -0.8900 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.2300 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -0.2300 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 1.5650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.4260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.8900 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.8900 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -0.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 -0.2300 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.2300 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.46 $$$$ Molecule1628 junmei 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8780 -0.0870 -0.0780 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 1.0490 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -0.0870 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.3050 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -2.2420 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -1.3050 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 -2.2410 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -0.0880 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -0.0880 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.1300 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 2.0650 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 1.1300 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 2.0680 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > -2.12 $$$$ Molecule1629 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 3.5750 -0.6680 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -1.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 -0.9060 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.4410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 0.9560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 1.3580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 0.7990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.8810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -2.4130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 1.7910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 2.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.71 $$$$ Molecule1630 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 3.8530 -0.7480 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 -2.0640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -0.6360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -1.4600 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.9860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 0.7920 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 1.2410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 0.7640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 1.6600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.7270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.1800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.77 $$$$ Molecule1631 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.6540 -0.4150 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 -1.6790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -0.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -1.1250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -0.8840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 0.4490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 1.4950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 2.5270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 1.2070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.7510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.3190 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 1.8270 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.3180 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -1.9260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -2.7840 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.45 $$$$ Molecule1632 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8150 1.0090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.3430 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 0.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 0.9990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -1.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -1.5060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.7570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -2.8360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.1210 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 1.1540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 2.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 10 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 M END > -2.26 $$$$ Molecule1633 junmei 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.1300 -1.1240 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -0.3560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -0.3950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 0.9470 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.7330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 1.1820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.6690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 -1.2080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -1.5620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -2.6110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -1.3620 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -1.3620 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 2.9010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 3.3470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 M END > -2.43 $$$$ Molecule1634 junmei 2D 15 16 0 0 0 0 0 0 0 0 1 V2000 -2.0610 -2.1840 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -2.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.4680 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 2.5100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 2.0310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.0510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 1.2660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 0.4560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -1.8980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.3130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 -0.2960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > -2.36 $$$$ Molecule1635 junmei 2D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6360 1.1000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 0.3110 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 0.3980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -0.9620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.5550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -2.6330 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -1.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 0.6480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 2.1980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 1.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 M END > -2.27 $$$$ Molecule1636 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -0.6240 2.1850 0.1550 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 2.1970 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 0.3750 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -0.1740 0.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5850 0.1140 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -1.6480 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -1.9640 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.8870 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.3870 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.3130 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.1470 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 0.2780 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 0.0470 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 0.5010 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -1.0310 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 0.4440 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -0.1530 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 -1.2280 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 0.0530 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 0.3370 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 17 1 0 0 0 0 3 13 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.13 $$$$ Molecule1637 junmei 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -3.0540 -0.5100 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 0.5170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 1.1280 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 1.1270 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -1.0550 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -1.0550 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 0.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.0360 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.0360 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -0.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 0.0940 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.1430 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.1420 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > -2.18 $$$$ Molecule1638 junmei 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.8670 0.2470 -0.1280 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 0.8930 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.6560 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.2830 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.2840 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.3420 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 0.9700 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -0.2000 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 0.9710 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > -0.6 $$$$ Molecule1639 junmei 3D 58 59 0 0 0 0 0 0 0 0 1 V2000 1.3490 -0.5270 -1.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 0.9830 -0.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 1.5810 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.9110 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 1.9600 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 1.1300 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 2.2990 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 2.7680 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.8910 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 3.3950 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 2.6890 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 3.5570 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 0.9010 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 0.2370 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 1.8920 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 0.5510 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9090 0.9250 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 1.0810 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.9430 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -1.5640 -2.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -1.5900 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 -0.9730 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -1.6870 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -0.0820 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5110 -0.6310 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2430 -0.1980 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9260 -1.5390 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3010 0.0840 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9260 -1.3200 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.8970 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -1.9770 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -1.2830 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -2.9070 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -1.5810 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -2.1420 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -1.2260 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -1.6750 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -0.7540 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 -1.1900 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 -2.5660 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2360 -2.9000 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1550 -3.4990 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 -4.5570 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -3.0560 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -3.7780 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 -0.0470 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 -0.0990 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2670 0.0030 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 1.1070 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 0.6040 -0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 1.5670 -1.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 1.9670 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 2.3460 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 0.7300 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 2.2920 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1190 2.6640 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 1.9780 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 3.0940 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 44 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 50 1 0 0 0 0 39 46 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 51 1 0 0 0 0 49 55 1 0 0 0 0 49 50 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 51 52 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 55 56 1 0 0 0 0 M END > -4.71 $$$$ Molecule1640 junmei 3D 54 56 0 0 0 0 0 0 0 0 1 V2000 -0.1740 0.2840 -1.2380 Sn 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 0.3320 -3.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.2530 -3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.5930 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 2.6120 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.4000 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.3950 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.5440 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 2.4070 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 2.2510 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 3.4220 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 2.2220 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 2.9640 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3140 1.2260 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 2.3910 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 3.4070 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 2.2220 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 1.3910 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.5530 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 0.3800 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.7400 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -2.3370 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -1.9480 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -1.6790 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -1.3360 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 -3.4200 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -4.0280 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -3.5430 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 -3.8910 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -3.3190 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 -4.9470 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -3.6950 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -4.0140 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -4.2990 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -2.2200 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.6400 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -2.0980 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 0.9860 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.9310 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.0230 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.9850 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -0.1570 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 0.4740 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 -0.2720 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 1.4050 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 0.7120 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6700 1.0830 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 -0.2260 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.7420 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 2.6910 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 1.8930 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 1.2560 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.0380 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 0.3580 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 21 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 52 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 M END > -5.59 $$$$ Molecule1641 junmei 3D 42 42 0 0 1 0 0 0 0 0 1 V2000 2.9430 -1.0920 0.7180 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.9260 1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -1.7450 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 -1.1590 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 -1.6970 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5520 -3.4720 -0.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -3.8390 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 -3.1690 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -4.8700 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3390 -3.7030 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 0.6350 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 0.6870 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.9570 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.5600 1.0540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6750 1.5430 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 1.0850 1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 0.8360 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 0.9450 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 1.2320 -0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.4390 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 0.2280 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 0.2730 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 0.5280 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -0.2120 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 0.3340 -0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9990 -0.1080 -0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 0.3000 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2150 -1.1190 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 -1.6840 1.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -2.4300 1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 -1.3150 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -1.9320 1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3510 -1.5020 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 1.4650 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 1.8130 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 2.3050 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 1.1140 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 3.0150 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 3.0860 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 3.6240 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 3.5290 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 4.4400 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 34 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > -1.98 $$$$ Molecule1642 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 5.3550 -0.4010 0.1090 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 -0.6710 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 1.4090 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 1.8830 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 1.7390 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.7060 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.6210 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 0.0940 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.8030 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -0.1200 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 0.4330 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -1.0520 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.8630 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -2.6500 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -1.6500 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -2.2890 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 -1.3040 0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.2640 -0.0430 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -0.3980 -2.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.6060 0.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.7860 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -2.6610 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 -1.7900 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.8480 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0180 -1.8530 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 -0.9810 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -2.7570 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 1.2230 0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 2.3950 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 2.4140 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 3.2520 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.5250 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 2.4440 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 3.4980 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 1.7480 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 2 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 28 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 33 1 0 0 0 0 M END > -2.3 $$$$ Molecule1643 junmei 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 -0.6870 -2.0250 -1.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -3.2610 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -1.1420 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 0.1550 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 0.7870 1.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.9810 1.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.2190 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 1.0640 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 0.9990 -2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 0.6850 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.3000 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 1.9780 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 3.5940 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 3.9480 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1950 4.2810 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 3.5610 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.6850 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 -2.8190 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -0.9190 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 0.0450 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 -1.4920 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -0.7780 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -1.5000 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -1.1340 -1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 -1.1760 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.7060 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -0.4100 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.6660 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -1.0720 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5430 -1.0570 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -1.5010 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -1.8170 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 -0.2500 1.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 0.0380 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -0.2250 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 3 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 8 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.59 $$$$ Molecule1644 junmei 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.0410 -0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8770 1.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.8740 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -1.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -0.5520 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.8560 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 0.3020 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 0.6380 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 0.7180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.2830 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 0.6050 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -0.5700 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -0.8890 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 1.5340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 1.8480 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 1.8340 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -0.5640 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -0.8790 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.2890 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 0.6150 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.7180 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 0.2960 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.6280 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -0.5570 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -0.8660 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 1.5330 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 1.8380 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1450 1.8430 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > -2.82 $$$$ Molecule1645 junmei 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.0510 -1.2650 -0.1640 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.2740 -1.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -2.6230 0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -0.3900 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.1080 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.0540 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.6920 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 1.2160 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.2350 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.4120 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -0.4680 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8010 -0.5210 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -1.0050 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.9960 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.5710 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.0720 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 1.4070 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 0.04 $$$$ Molecule1646 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 0.1690 1.7760 -0.8040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 1.7000 -2.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 3.1570 -0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.1480 0.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 0.7970 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 1.2850 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 0.6650 -1.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 -0.3390 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.2920 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -1.4980 0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -1.5160 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.4630 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -2.4190 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.5080 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -2.2930 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 -1.8960 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -1.1850 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.0970 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 0.8210 2.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.4160 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 1.4630 3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.6250 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.3780 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.8350 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 -0.5700 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -1.0740 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.3240 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 -2.4030 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0490 -0.6750 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.7310 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 1.2360 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 1.4850 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.5640 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -1.3940 -0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -2.4030 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 -0.9280 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > -3.59 $$$$ Molecule1647 junmei 3D 45 45 0 0 0 0 0 0 0 0 1 V2000 0.9880 2.2560 0.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 1.6630 -1.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 3.3470 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 2.8500 0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 1.7330 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 1.2760 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 2.1060 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 0.9780 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 3.8550 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 3.4140 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 4.6910 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 4.2370 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.1360 1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 0.4570 0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 1.1070 0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 0.4020 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -0.9270 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -1.6250 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -0.9490 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -1.7020 1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -2.7200 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -1.2230 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -1.7610 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -0.7480 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -2.2750 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -2.5010 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -3.5220 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -1.9900 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -2.5400 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -3.0700 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -3.0570 -1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 -1.5240 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 -3.1250 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -3.4190 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -3.6390 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -3.4230 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 1.0840 0.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 2.0820 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 0.4750 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 -0.2650 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 -0.0170 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2770 1.5290 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 2.0230 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 2.2710 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2030 1.0500 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 37 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 M END > -4.16 $$$$ Molecule1648 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.9610 0.5410 0.2080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 1.8540 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 -0.4140 1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.1570 -1.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.7030 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 0.1420 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 0.5170 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -0.6970 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -0.6640 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -1.5840 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.5620 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 0.5790 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 1.7660 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 2.7100 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.7430 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.6790 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 -2.0440 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.0800 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -2.8450 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -2.2190 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -2.02 $$$$ Molecule1649 junmei 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.7130 -0.0510 0.2250 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 1.0960 0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -1.2510 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 0.0130 -1.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 0.0560 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 0.8110 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -0.0510 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.1670 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 2.1060 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 1.1690 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 2.1080 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -0.0470 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -1.2650 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -2.2030 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.2670 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -2.2080 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -0.0460 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 0.8480 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.0600 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.9250 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.74 $$$$ Molecule1650 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.5010 -0.0530 -0.2350 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.0950 -0.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -1.2530 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 0.0100 1.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 0.8060 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 0.0540 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.0530 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 1.1650 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.1040 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 1.1670 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 2.1070 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.0500 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -1.2680 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -2.2070 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.2700 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -2.2110 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.0480 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 0.8270 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.9210 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -1.36 $$$$ Molecule1651 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -3.7180 0.3450 -0.2150 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -0.7100 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 1.6160 -0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 0.2930 1.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 0.3610 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -0.5450 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.1330 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -1.1570 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 -2.0260 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.3230 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -2.3210 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -0.2060 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 1.0860 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 1.9740 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 1.2520 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 2.2470 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.4530 -0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -1.4280 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 0.4130 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 1.6280 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7300 -0.1850 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 -0.7080 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -0.8900 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 0.6030 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -1.61 $$$$ Molecule1652 junmei 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.0200 0.0600 0.2600 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 1.2590 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -1.0880 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -0.0030 -1.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -0.7990 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -0.0460 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 0.0590 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 1.2750 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 2.2160 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 1.2720 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 2.2070 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 0.0540 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.0520 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -1.1620 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -2.0980 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -1.1600 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -2.0990 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > -1.56 $$$$ Molecule1653 junmei 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.8280 0.0790 0.2230 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -1.2380 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 0.9480 1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 0.6870 -1.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4130 0.7500 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 1.5440 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -0.0070 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.2690 0.4070 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.2820 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.0350 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -1.1150 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 -2.0060 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -3.0410 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -1.6390 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -2.3950 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.2930 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 0.6760 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 1.7110 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 0.0590 0.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 0.4120 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 1.2610 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.4320 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 0.8090 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -0.0300 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 1.0820 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1190 1.6610 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 M END > -3.81 $$$$ Molecule1654 junmei 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.5140 0.3460 -0.1930 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -0.3570 -1.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 1.7090 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -0.4030 1.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2870 -0.3950 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -1.2840 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 0.3230 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -1.0430 0.0860 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -0.0370 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 1.1920 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.3660 0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -0.4560 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.4500 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 0.3710 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 1.5970 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 -0.2550 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -0.8400 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 0.5230 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 -0.9080 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 M END > -2.36 $$$$ Molecule1655 junmei 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -3.5320 -0.4840 -0.1120 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -1.6980 -0.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 0.6510 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 -0.4470 1.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 -0.4980 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -1.2160 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -0.4220 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 0.7100 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 0.5400 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -0.7720 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -1.2530 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.7530 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -0.9980 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 0.0410 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.1440 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 1.0270 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.4850 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.7610 -0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 1.6930 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 2.5570 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 1.4550 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.9680 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > -1.83 $$$$ Molecule1656 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 0.3450 1.3090 -0.1690 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 1.9320 -1.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 2.2830 0.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0730 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 -0.8610 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 0.2500 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -0.8520 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 -0.7400 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 0.5270 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 0.6400 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.6460 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 2.6270 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 1.4840 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0390 -1.9630 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6780 -1.8250 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -2.1050 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -2.8480 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 0.6560 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.5580 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 -1.0960 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -1.0760 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.0110 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -0.3790 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 0.8410 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0900 1.3840 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 1.3590 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 2.2990 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -0.8740 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -1.7490 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5910 -0.3720 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.85 $$$$ Molecule1657 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 0.7080 1.0670 -0.0890 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.7330 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.9780 0.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 -0.2500 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -1.1620 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -0.1650 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -1.3230 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -1.3020 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3190 -0.0710 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3980 -0.0340 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.1110 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 1.0390 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 2.4490 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8920 2.6270 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 3.2490 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 2.4470 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 -2.5890 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -2.5380 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 -2.7310 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -3.4370 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 0.5200 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.2990 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.5860 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.7490 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.3770 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -0.3830 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.4330 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 0.7160 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 0.8830 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 1.5040 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3450 -0.8120 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6960 -1.3990 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 -0.5500 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > -2.27 $$$$ Molecule1658 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.5230 0.9460 -0.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.9490 0.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 1.4870 -1.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.3640 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -1.2600 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -0.2720 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 -1.2760 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -0.7680 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 0.5560 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 0.8380 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 1.5570 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 1.9810 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8230 1.0760 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 2.3550 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 -1.5600 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7270 -1.1500 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7080 -1.5100 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8970 -2.6020 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.4450 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -0.7610 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.3850 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.1600 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 -2.0900 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9350 -0.3510 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 0.8600 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 1.4890 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 1.2590 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 2.1940 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -0.7310 0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 -1.6000 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9000 -0.1500 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.44 $$$$ Molecule1659 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -0.4190 1.0130 0.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 2.0510 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.5210 1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -0.2730 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -1.1670 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.1880 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -1.3200 -0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 -1.2980 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -2.1990 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6130 -0.0940 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 1.0630 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 2.0020 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.9910 0.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 -0.0380 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 0.7160 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5370 -1.0060 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4840 0.2170 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 0.4810 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.7500 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.3750 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -1.1740 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -2.1220 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8040 -0.3630 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4230 0.8730 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.5020 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 1.2950 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 2.2490 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0810 -0.7670 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3540 -1.6540 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7700 -0.1840 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -2.82 $$$$ Molecule1660 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -0.6370 1.0800 0.0890 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 1.9790 1.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 1.7610 -1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -0.2380 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -1.1520 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.1540 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.0510 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 1.1210 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 2.0800 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3840 -0.0650 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 -1.2950 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 -2.2170 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 -1.3140 0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -0.0160 0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2430 -0.1270 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 -1.0750 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 0.7000 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3310 -0.0890 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.5350 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 0.4380 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 0.7060 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 -0.0120 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 -0.0800 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0020 -0.3760 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -0.2920 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -0.5750 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 0.1590 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.2110 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2730 -0.8060 0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7890 -0.8680 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7140 -1.0690 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.58 $$$$ Molecule1661 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.2670 0.8680 -0.4450 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 2.2370 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 0.6860 -1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.1760 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -1.0660 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -0.1030 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 1.0700 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.1550 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 2.1120 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 0.0080 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3080 0.0750 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -1.2260 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -2.1200 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -1.2790 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -2.2200 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 0.4870 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 1.1720 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 1.9430 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.8540 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.3880 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.1570 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 -0.8520 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8580 -1.6340 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -0.5330 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -1.0780 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4810 -0.4610 0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 0.0370 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 -1.1880 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.7 $$$$ Molecule1662 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.3330 -1.0550 0.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -1.8670 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -1.8190 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 0.2890 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 1.1970 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.2310 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -0.9670 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.0090 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1170 -1.9590 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 0.1940 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 0.1800 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 1.4160 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 2.3530 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 1.4100 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.5430 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.3680 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 -0.5540 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 0.0560 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 0.1840 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.3150 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 0.1530 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.3550 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.2720 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.3850 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.7200 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8270 0.8380 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8140 0.9070 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.51 $$$$ Molecule1663 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.3900 -1.0960 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.8860 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.8880 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 0.2370 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 1.1460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 0.1970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 1.3790 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 1.4340 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 2.3910 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 0.2430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5320 0.2770 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 -0.9420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -1.0000 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 -1.9720 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -0.5610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.3280 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -0.4820 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 0.1120 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 0.2850 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.3280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 0.1080 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 0.2780 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -0.3320 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -0.4890 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 0.7480 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 0.9080 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 0.9050 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > -3.7 $$$$ Molecule1664 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 0.6570 1.0720 0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 1.8640 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 1.8700 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -0.2440 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -1.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -1.3460 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 -1.3360 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 -0.2170 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 0.9790 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.0310 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.9980 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 2.2580 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 2.8380 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 2.8440 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7070 2.0290 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -2.6690 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -3.0330 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -2.5580 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -3.3930 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 0.5080 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 0.2480 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 0.4010 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -0.2160 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -0.4090 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 -0.4300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.1830 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -0.3510 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 0.2810 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.4580 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2730 -0.8730 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -1.0520 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -1.0290 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > -2.24 $$$$ Molecule1665 junmei 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 1.0020 -1.0280 0.0770 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.9510 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -1.7090 1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 0.2230 -0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 1.1600 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 0.0450 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -1.1850 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.3200 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -0.2930 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 0.9810 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 1.1630 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 2.1550 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 2.0890 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 1.7080 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 2.6120 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 1.0430 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0740 1.2440 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -2.7140 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 -3.1650 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -3.3290 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 -2.6700 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.3850 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 0.7910 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.3060 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 1.3010 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 2.2070 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 0.6340 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9810 -0.5480 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -1.0680 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 -1.0580 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -1.9690 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 1.1210 -0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 1.9680 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2600 0.6410 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > -2.54 $$$$ Molecule1666 junmei 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 0.5830 -0.8230 0.3380 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -0.5820 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -2.2210 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 0.1160 -0.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.0060 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.1010 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.2850 -0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.3670 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 0.2300 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.9990 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -1.0820 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -2.0300 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -2.0650 0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 -3.3910 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 -4.0740 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -3.5240 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -3.6280 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 2.5350 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 3.7550 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 3.7700 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 3.8880 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 4.5770 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 -0.3760 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 -0.3290 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.5600 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 0.0170 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 0.0540 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 0.3110 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 0.2540 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6140 0.4740 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -0.0920 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.1410 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 0.6420 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 0.6820 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 0.8530 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.96 $$$$ Molecule1667 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -0.6500 -0.8760 -0.1850 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -1.3750 -1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -1.9250 0.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.3990 0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.2920 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 0.3300 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.4680 0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 1.5500 0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.5030 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 -0.7570 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 -1.6280 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 -0.8480 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -1.7950 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 0.7140 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 -0.2930 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.1010 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5350 -0.6850 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6350 0.1450 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.3180 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 0.6580 -0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 1.0600 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 1.1170 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 1.8660 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 0.6010 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -0.3720 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1820 -0.7710 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -0.8300 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -1.5750 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 1.0390 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 1.7380 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8800 0.6690 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > -3.28 $$$$ Molecule1668 junmei 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 0.9930 -1.3560 -1.2740 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -2.7920 -1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.8440 -2.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 -0.9410 -0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -1.6830 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.3670 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.8780 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 2.0510 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 2.4920 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 3.5010 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 1.4440 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 1.4860 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 0.2350 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1660 -1.0000 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -1.4480 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 -1.6460 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -2.5960 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6010 -1.0450 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 -1.5410 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 0.2140 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5790 0.6910 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 0.8540 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 1.8160 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.7160 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.6080 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.9240 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -0.0850 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -0.0010 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 0.3260 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.2080 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5540 0.5190 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -0.3140 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.4030 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8020 0.8270 1.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8170 0.9110 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 1.1220 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > -2.32 $$$$ Molecule1669 junmei 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.0410 1.3110 0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 2.1160 -1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 2.1000 1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.0030 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -0.9240 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.1330 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.2440 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 1.0200 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -0.2740 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -0.9220 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -1.9830 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -0.9320 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4030 -0.6410 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -0.6110 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7730 -2.0170 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 0.7440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 0.5070 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.6780 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.0400 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -0.1360 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -0.1990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.0260 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 -0.1610 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.4930 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 0.6530 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.6440 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 -0.8070 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0480 -0.8180 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > -2.62 $$$$ Molecule1670 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.2480 -1.2200 0.7040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.0040 2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -2.6120 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 -0.2610 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 0.6890 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.5400 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -1.7080 -0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -1.5920 -0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -0.2570 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 0.4290 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 1.9200 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 2.4570 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 2.2410 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 2.1500 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.3410 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -0.4530 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 1.0070 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.9050 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -0.7660 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 0.3400 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.9070 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 0.7160 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 1.5640 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -0.0080 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.1060 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.6630 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.4810 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -2.3190 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8580 0.3510 -0.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 1.1400 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 -0.1680 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > -2.91 $$$$ Molecule1671 junmei 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 -0.7280 -0.9960 -0.2440 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -2.0670 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -1.4400 -1.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.2970 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 1.1740 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 0.2300 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -1.1330 -0.2980 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -0.3140 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4460 -0.7140 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0930 0.9980 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8270 1.7630 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 1.2350 0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -0.5080 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.7330 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 1.3920 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.1230 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.0790 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 0.2680 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -0.9780 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.6420 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -1.3670 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -2.3290 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.6390 0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 1.5330 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 0.0250 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -2.43 $$$$ Molecule1672 junmei 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 1.7080 -1.2370 0.0290 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.9540 -1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -2.1260 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 0.0300 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.9640 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -0.1580 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 1.0730 0.3010 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.0780 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.3200 0.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 -1.3120 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.1880 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -1.0230 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -1.8900 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -1.2630 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 -0.8060 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0660 1.3870 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1260 1.5400 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.2050 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5260 2.2940 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 0.4880 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 0.6670 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 1.3720 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -0.3580 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 -0.6080 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -0.3640 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -0.5670 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 0.1510 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8510 0.3320 2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 0.4300 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3330 0.1980 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 0.4150 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 -0.3170 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -0.4820 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 0.9200 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7220 1.0880 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 1.1220 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > -3.74 $$$$ Molecule1673 junmei 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -0.6590 1.1270 0.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.9250 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.9190 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -0.1900 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -1.1080 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.0630 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.3510 0.1210 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 -0.2550 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 1.0240 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.0660 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5050 -0.5610 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -1.6350 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.0480 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -0.1290 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 0.9480 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5050 -0.3800 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2600 -0.6460 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.5730 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 0.3210 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 0.4740 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.1350 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -0.3220 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0170 -0.3490 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -0.1100 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 -0.2770 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 0.3470 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 0.5190 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -0.7850 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7730 -0.9590 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7540 -0.9400 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > -1.94 $$$$ Molecule1674 junmei 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 0.1190 -2.5450 0.1070 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -3.6910 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -2.8840 1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -2.1000 -0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -2.6710 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -0.9910 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -0.4120 -1.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 0.9210 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 0.7340 0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -0.1780 0.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 1.8030 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 2.7240 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 2.0450 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 1.2820 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -1.1940 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -0.7610 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.2610 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 0.3330 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.6610 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.9990 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 0.5670 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 1.0740 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.5280 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -0.8520 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 2.0450 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 2.3560 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 2.5240 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > -2.41 $$$$ Molecule1675 junmei 3D 47 47 0 0 0 0 0 0 0 0 1 V2000 4.3060 1.3050 1.3780 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.6460 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8550 1.0080 2.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6190 1.1800 1.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.3030 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.4870 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.8010 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 2.5090 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 1.3850 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 1.9650 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.8440 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -0.3000 0.2170 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 0.2650 0.1930 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 1.3790 1.9200 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.0480 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -2.2630 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 -2.6360 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -3.2960 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -3.4240 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -4.2550 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 -2.9590 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -2.0980 2.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -3.0730 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.4610 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -1.6590 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 1.0890 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 1.7440 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 2.0020 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 3.0680 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 3.6580 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 2.8970 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 3.6290 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 0.8500 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 0.6320 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 1.3640 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -0.0820 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 0.1330 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 0.5770 -0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 1.6320 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0750 -0.3560 -1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -0.0140 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -1.7320 -1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2630 -2.4480 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 -2.1770 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 -3.2340 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7670 -1.2450 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -1.5920 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 26 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 38 2 0 0 0 0 37 46 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 47 1 0 0 0 0 M END > -4.2 $$$$ Molecule1676 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.5030 -1.5400 0.0430 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -1.9800 -1.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -2.6490 0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -0.3130 0.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 -0.4400 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 0.8700 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 1.1270 -1.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.5180 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 1.8160 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 1.6930 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 2.7100 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -0.9230 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.9510 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.3660 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -0.4340 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -0.4580 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 0.1160 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 0.1460 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.5670 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.3720 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -0.3420 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.6110 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 0.5900 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 1.0050 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 9 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.99 $$$$ Molecule1677 junmei 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.4190 -1.5880 -0.0980 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.7050 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.0120 -1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.3880 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -0.5440 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 0.7940 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 1.0800 -1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 1.8140 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.4080 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 2.0360 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 2.7340 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -0.9820 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -0.8600 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.1530 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.3470 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.2580 -2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 0.0490 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -0.0670 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 0.2390 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -0.5790 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.6590 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 0.5400 -0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.6240 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 0.8250 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > -1.23 $$$$ Molecule1678 junmei 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 -1.5490 -2.4110 0.1650 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -3.0570 1.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -3.3680 -0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -1.8000 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -0.8090 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 -2.5720 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -3.7840 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.0040 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -2.6010 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -0.5870 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.2000 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -0.4100 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 -0.9500 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 -0.8130 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.0720 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 1.4660 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2700 1.1810 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 1.8610 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8170 1.5040 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 2.9180 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 1.6830 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 2.2240 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 2.0900 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.2000 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -0.1920 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 0.1040 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 -1.0760 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 0.1610 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 0.3080 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.2150 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 2.1610 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 1.0360 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 -0.2090 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -0.3600 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.2620 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -2.2140 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 2.1670 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1720 2.0990 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 2.1020 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 3.1290 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -4.21 $$$$ Molecule1679 junmei 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 -1.1830 1.5190 0.4560 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.6900 -0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 1.8430 1.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.3250 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -0.5440 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.4690 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.5070 0.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.5720 -0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -1.3910 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.6500 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -1.6370 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 -0.5350 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -1.3110 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 0.4400 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4930 -0.7120 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -1.7120 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9080 -0.5960 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 0.3330 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 1.3320 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 0.1780 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 0.2150 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9620 0.9820 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -0.7660 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 0.3970 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 1.4070 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.2730 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 0.9490 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -0.3620 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.0280 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.8180 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -1.8330 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5250 0.0370 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 1.3580 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 2.0440 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.8110 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 2.8270 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 -0.4160 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7140 0.3400 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -1.8400 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6950 -2.5610 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0870 -2.0100 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3250 -1.9840 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 37 39 1 0 0 0 0 37 38 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -2.06 $$$$ Molecule1680 junmei 3D 36 36 0 0 0 0 0 0 0 0 1 V2000 -1.3640 2.4010 0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 3.2200 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 3.2250 -1.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 1.6770 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 0.6690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.3840 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 3.6150 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.7250 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 2.2630 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.2750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.1330 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.1360 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -0.1120 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.2990 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 0.3020 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 -1.6360 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 -2.0500 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -2.0520 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 -2.0260 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -1.6270 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 -1.6280 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7610 -3.1130 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 1.1370 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 0.6070 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 0.9720 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 -0.4040 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -0.7990 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.8990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -0.3720 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -0.7430 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.6390 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.0270 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 -1.9790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 -1.5160 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 -2.5840 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5110 -2.6280 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -3.39 $$$$ Molecule1681 junmei 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -1.5550 2.3240 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 3.1430 1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 3.1460 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.6100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 0.6020 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 2.3250 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 3.5550 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 1.6730 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 2.2160 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.2240 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -0.1860 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -0.1910 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 -0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 0.2590 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 0.2640 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -1.6770 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -2.0920 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -2.0970 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 -2.0580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 -1.6550 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -1.6600 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -3.1450 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.0520 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 0.5260 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.8990 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.4930 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -0.8890 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7410 -0.9960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 -0.4800 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.8660 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 0.5390 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 0.9210 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -1.9680 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0080 -2.3400 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0180 -2.3300 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > -2.18 $$$$ Molecule1682 junmei 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -2.2550 1.5630 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 2.3950 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 2.3970 1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.3750 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 1.1610 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 2.3790 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 0.3110 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -0.6820 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.7360 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 1.3400 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 1.3320 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.4890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.0940 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -1.0850 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.5470 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.5370 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 -1.2800 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -1.8880 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1060 -0.9510 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8820 -1.8780 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 0.0690 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 0.3890 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 -0.7860 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7960 -1.1120 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9210 -1.2180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7780 -1.8750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3560 -0.7990 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 -1.1360 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 0.0550 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.3640 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 M END > -3.05 $$$$ Molecule1683 junmei 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 2.0550 -1.6230 0.0810 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -2.3040 1.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -2.5840 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.5380 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 0.4400 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.9090 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 -2.0880 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.0650 -0.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.0200 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -0.1700 -0.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 0.3760 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 1.4620 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 0.1500 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3940 -0.2750 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 0.3860 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 -1.2180 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -0.5790 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4380 -0.6620 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -1.5420 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 0.5050 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6670 0.4440 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 1.4990 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.2390 -1.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7710 -0.8020 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0070 0.8610 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 0.5730 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 0.2970 -2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 1.6510 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -0.7540 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 -1.2840 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -2.2190 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 -0.5960 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 -1.0050 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 0.6180 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9850 1.1460 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 2.0820 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 0.4590 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 0.8680 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 1.3650 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3920 2.0640 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 1.9170 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2220 0.6640 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > -3.68 $$$$ Molecule1684 junmei 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -1.1090 -1.5000 -0.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -2.2770 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -2.3130 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.1870 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 0.7360 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -0.3070 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -1.4040 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 0.7720 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.0860 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 2.2380 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 2.2650 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 2.7960 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -0.9390 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.6490 -1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -0.7790 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -0.1830 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 0.0340 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 0.0040 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.2730 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 -0.1260 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -0.7390 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -0.9400 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 0.4490 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 0.6500 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 0.5850 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > -1.66 $$$$ Molecule1685 junmei 3D 37 38 0 0 1 0 0 0 0 0 1 V2000 -4.5300 0.0150 0.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 1.1960 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -1.0580 1.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -0.4190 -0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.6860 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 0.3310 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 1.3340 -0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.0240 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -1.2450 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 -2.2890 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -3.3000 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -2.0060 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -2.8040 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -1.4050 0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.0560 1.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9060 0.1740 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.8960 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.1550 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 2.7170 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 2.7890 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 1.8830 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.2800 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 1.9310 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 1.8150 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 0.3940 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.0830 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -0.8970 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.9850 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 -1.8650 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 -0.4950 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 0.4690 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9870 -0.4190 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 -1.2470 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1950 0.3690 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 1.1830 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -0.5210 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 0.6580 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 3 2 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 19 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -3.42 $$$$ Molecule1686 junmei 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -0.3900 -1.2580 -0.3300 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -2.0460 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -0.4240 1.4390 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.4760 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 1.1140 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 1.1030 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.4780 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -1.4010 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -0.0880 -0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 0.8340 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -0.7200 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 0.1350 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.1760 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 0.9730 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 0.5960 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 1.2610 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.1450 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 -0.5150 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 0.4690 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > -0.83 $$$$ Molecule1687 junmei 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -1.5970 -0.1100 -2.1030 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -0.2350 -0.0880 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.2030 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.9530 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 0.5300 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.8320 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -1.5280 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -2.6060 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2110 -0.7950 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1600 -1.3110 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 0.6120 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0980 1.1740 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 1.2860 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 2.3640 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -1.3190 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.4740 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 2.0890 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.5890 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -1.8370 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -1.0080 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.7240 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -2.1300 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 -2.5260 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -1.2210 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -2.8710 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 0.9620 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 1.6910 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 2.0560 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4930 1.0620 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.9090 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.6050 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 3.4720 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 3.5510 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -3.35 $$$$ Molecule1688 junmei 3D 37 36 0 0 1 0 0 0 0 0 1 V2000 -3.7260 2.4390 -0.9680 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 0.9520 -0.1860 P 0 0 2 0 0 0 0 0 0 0 0 0 -3.3600 -0.1770 0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.8410 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -0.7980 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -1.2510 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 -0.0520 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 -1.8860 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4270 -2.6550 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -1.4510 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -2.3400 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 1.6280 0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 2.9160 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 3.6720 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 3.1100 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 2.9770 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 0.2650 -1.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -0.4300 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.1470 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.0360 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -0.4060 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -1.4680 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 0.2620 -0.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -0.1330 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 -1.1880 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.6890 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 0.5130 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 1.7510 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 0.3940 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 0.1110 1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -0.1450 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 1.1620 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.5030 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.8120 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.8320 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -2.1380 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -2.5170 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > -3.41 $$$$ Molecule1689 junmei 3D 46 46 0 0 1 0 0 0 0 0 1 V2000 -2.8840 -2.0830 -1.0440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -0.4080 -0.4370 P 0 0 2 0 0 0 0 0 0 0 0 0 -2.7250 0.9370 -0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 1.6200 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 0.7500 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.0590 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 2.0340 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0190 2.2530 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 1.9110 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 2.8710 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.4660 1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 0.5740 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -0.5550 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 1.1690 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -0.1140 -1.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -1.0960 -2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -1.3030 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -2.0210 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.5750 -3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -0.3900 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -1.3180 -3.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 0.3520 -3.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -0.6590 1.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -1.6030 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -1.2370 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 -2.2630 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -2.0350 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -3.6150 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -4.3870 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -3.9640 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -5.0030 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -2.9590 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -3.2350 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 0.1140 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 1.0230 0.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 0.3980 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 1.7100 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 1.5790 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 2.4520 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.7220 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 1.8190 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.3650 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 2.5370 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 3.4660 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 1.9760 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 2.7840 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 43 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 M END > -4.19 $$$$ Molecule1690 junmei 3D 40 40 0 0 0 0 0 0 0 0 1 V2000 1.5730 -0.7280 -1.9530 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.1370 0.0520 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 1.4220 0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 2.4350 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 3.3740 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 2.2180 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 2.6090 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 1.7300 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 3.4770 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 2.7670 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 -0.3160 0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -1.5350 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -1.7690 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -2.3420 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -1.4100 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9860 -2.3490 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.6100 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -1.1830 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -1.0130 1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -0.9770 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.1320 0.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 0.1110 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.9540 -0.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -2.0810 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -2.1260 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -3.0270 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -3.2930 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -4.1250 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 -3.0710 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -3.5710 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 1.3630 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.0910 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 2.0190 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 2.9520 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 2.2340 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 1.3510 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 1.1250 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0270 2.0710 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 0.4430 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 0.6920 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 31 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 37 38 1 0 0 0 0 M END > -3.64 $$$$ Molecule1691 junmei 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -0.7850 1.7020 -1.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.1130 -0.1050 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.2790 0.0370 1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -0.5700 -0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -1.3670 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.0250 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.3910 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 1.2350 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 2.0310 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.9440 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 1.6250 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -1.2510 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -2.5740 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 -3.0180 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 -2.5780 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -3.1660 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.8340 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 1.8780 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 2.7440 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 0.9740 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 0.54 $$$$ Molecule1692 junmei 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -3.7770 1.4130 -1.0620 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 0.4700 -0.6010 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.4210 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 0.7200 -0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 1.1890 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.3460 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.9770 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -1.3900 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.7990 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 -2.8060 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 -1.3140 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 -1.9470 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 -0.0050 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 0.3690 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 0.8210 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 1.8180 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 2.5620 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 3.7710 -1.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 -0.8880 -1.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -2.1100 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 -2.4130 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -2.8700 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -2.0370 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 -3.0370 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -1.3970 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -1.6490 -2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 0.0570 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 1.0010 1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 1.5480 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 0.4440 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.9900 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 1.4500 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 2.5680 3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 2.6800 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 27 1 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > -4.86 $$$$ Molecule1693 junmei 3D 34 33 0 0 1 0 0 0 0 0 1 V2000 -1.2830 2.2230 0.0380 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 0.7360 0.3200 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 1.2410 1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 0.2740 -1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -0.1410 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.4450 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -0.9830 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3670 0.6850 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -0.5750 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 -1.6740 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -2.3890 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -1.3470 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -2.1670 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 1.2350 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.0110 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.2920 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.9180 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 1.2300 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 2.7870 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 2.5000 -0.0650 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.9730 0.8840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4390 0.6270 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 1.1820 2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.9150 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 0.2400 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 1.5460 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.0920 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 0.1400 -0.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 -1.2590 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 -1.3880 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -2.3630 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -2.6860 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -3.1950 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -2.0520 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > 1.14 $$$$ Molecule1694 junmei 3D 44 43 0 0 0 0 0 0 0 0 1 V2000 1.3910 -1.4170 0.9960 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0010 0.2910 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0010 -1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.4960 0.9960 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -2.0880 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -2.7340 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -1.9160 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -2.8140 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 -2.1820 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -3.0010 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4100 -4.1450 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 -4.7790 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -3.9600 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -4.8690 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5640 -4.2510 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -5.8120 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 -5.0720 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 1.9120 0.9950 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 2.8190 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 2.4390 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 2.6400 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 4.3300 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 4.7260 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 4.5230 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 5.0240 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 4.6300 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 4.8330 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 6.5340 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 6.9440 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 7.0090 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 6.7410 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -0.7330 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 0.2940 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.7280 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -1.5160 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -2.5440 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 -1.5190 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 -0.8790 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 0.1490 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -0.8770 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 -1.6630 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4670 -2.6910 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 -1.1950 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 -1.6640 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > -5.14 $$$$ Molecule1695 junmei 3D 49 49 0 0 1 0 0 0 0 0 1 V2000 -0.0380 -1.1520 -0.4890 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -0.0430 -0.6140 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 0.1520 -2.6240 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 1.4030 0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 2.2510 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 3.1130 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.7370 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 2.7520 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 1.9320 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 3.1620 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 3.8420 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0620 4.1770 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 3.4470 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 4.6900 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -0.7590 0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -2.0600 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -2.7700 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -2.0760 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5270 -2.4600 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3520 -1.7480 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 -2.4430 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -3.8640 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 -4.5860 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8250 -4.1280 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 -3.8900 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 0.0190 -1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.0260 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 0.0570 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.4710 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 -1.0000 -2.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.3100 -0.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -0.7350 -0.4110 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0500 -0.4960 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 0.0170 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5170 -0.0560 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -0.4140 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 1.4880 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 1.8970 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 2.0520 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 1.6110 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 1.8520 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 2.4220 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 0.3090 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 -0.3860 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.5270 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -2.2470 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 -2.7870 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 -2.5430 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 -2.5100 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 31 43 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 46 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 M END > -4.15 $$$$ Molecule1696 junmei 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 0.4290 -0.9470 1.3290 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 -0.4950 0.8880 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.6380 2.6540 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 0.9900 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 1.8380 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 2.0960 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 1.3530 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 3.1220 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 3.6280 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 2.8820 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 3.7830 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.5170 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 -1.3750 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -2.1270 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.3950 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5630 -1.6240 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7000 -0.8030 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 -1.6980 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -2.5580 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -0.7120 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 0.3030 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.4120 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.9340 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 -1.9540 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.8210 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 0.2080 0.4680 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 -0.4000 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.3260 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -1.4500 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 0.3600 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 0.2810 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3350 -0.0650 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3440 1.4110 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > -4.23 $$$$ Molecule1697 junmei 3D 39 38 0 0 0 0 0 0 0 0 1 V2000 0.2240 1.4280 -1.5570 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.8020 -0.7740 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 0.3900 -2.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.4910 0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -1.4880 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -1.0790 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.8860 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -2.6450 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -3.3980 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 -2.2960 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -3.0970 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 1.9650 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 1.8110 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 2.6820 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 0.9240 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 1.7750 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 1.8700 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6910 2.6040 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 0.8320 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 1.6870 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 0.8060 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 2.5030 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 2.0950 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 3.2990 -0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.1690 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 1.7000 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 0.9840 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 2.6020 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 1.9400 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.2190 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.9710 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.7370 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -2.1180 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -2.7260 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -2.2930 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -2.5290 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 -2.4100 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 -1.9120 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -3.5740 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > -2.52 $$$$ Molecule1698 junmei 3D 36 35 0 0 0 0 0 0 0 0 1 V2000 -0.5150 -1.3420 -1.1840 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.0660 -0.5990 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 0.3480 -2.1490 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 1.4730 -0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 2.6190 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 2.4100 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.9110 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 3.7700 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 3.4930 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 3.9920 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 4.6560 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 -0.3990 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -1.2980 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -0.9050 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.3870 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -2.6950 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 -3.0680 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -3.3700 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 -2.6700 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.4810 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -2.3420 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -1.6420 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.0270 0.7720 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.1970 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -1.2810 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.2570 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -1.3310 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -1.0480 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.5490 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -1.5430 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.1820 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -0.5430 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 1.1090 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 1.3880 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 0.9970 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 1.9090 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.76 $$$$ Molecule1699 junmei 3D 30 29 0 0 0 0 0 0 0 0 1 V2000 1.1060 0.7090 -1.1170 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.1250 -0.5850 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.0380 -2.3210 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 -1.3110 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -1.9120 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -1.2220 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -2.7660 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -2.4400 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -3.0680 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 -1.6190 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -3.0350 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 1.1630 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 1.4850 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 1.7320 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 0.6440 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 2.7150 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 2.9680 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 3.5580 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 2.5240 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 0.6670 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -0.3290 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.3880 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 1.1150 0.5290 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.3290 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -0.3920 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -1.2250 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7560 -0.3010 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.5780 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2140 -0.2630 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0930 -1.1990 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > -4.11 $$$$ Molecule1700 junmei 3D 41 40 0 0 0 0 0 0 0 0 1 V2000 1.3640 1.3590 1.5230 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.4570 -0.0680 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 0.9830 -1.9530 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -1.1510 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -1.9620 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -1.7780 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.7550 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -3.4330 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -3.6630 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -3.6360 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -4.0630 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 0.8710 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3980 2.2200 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9480 2.8120 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0970 2.6290 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 2.2960 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3830 1.7140 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 3.3350 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 1.8980 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 1.0350 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 0.0790 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 1.0260 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 2.3820 -0.1050 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 1.7530 -0.3850 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 3.4180 -0.9950 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 1.1700 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 -0.2060 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -0.5900 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 -0.7750 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -0.3910 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 -0.0280 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -1.4490 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.1660 3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.6060 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 -0.4250 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -1.0490 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.0040 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -1.3050 -2.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.7040 -3.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -2.0980 -3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -1.7520 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 34 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 M END > -5.54 $$$$ Molecule1701 junmei 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 -0.9290 -2.1040 0.5730 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -0.6860 0.1410 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3150 -1.5300 0.5320 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.6520 1.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.4460 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 1.7600 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 0.8870 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.3320 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.2280 -1.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.6450 -2.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 0.2540 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.6340 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 0.7340 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.2070 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -0.8140 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -1.9490 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.0790 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 0.6770 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.4840 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.7790 0.0500 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7620 -0.5280 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -1.3390 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.9120 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -0.0680 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 0.3010 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4910 0.7300 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8610 -0.9060 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > -3.09 $$$$ Molecule1702 junmei 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.0620 0.5750 1.1570 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.2690 0.2900 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 2.0280 -0.6590 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -0.9580 -0.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.3270 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.1180 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -1.7050 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -0.4760 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -0.2020 1.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2480 0.1290 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 -0.3620 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 1.2070 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -0.2010 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 0.9300 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.8450 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.1240 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 1.1390 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 2.2910 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.0640 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 0.3530 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 1.1570 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 0.6540 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3540 -0.5150 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -1.2540 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -1.4660 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -2.1810 0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 M END > -2 $$$$ Molecule1703 junmei 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 1.2430 -0.3580 -0.8790 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.5460 -0.1530 P 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -2.4380 0.7200 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -0.3210 -1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 0.8220 -2.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.8500 -2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 1.7280 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 0.7760 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 0.6260 0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 0.6530 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 1.5410 2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 -0.2310 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5900 0.6910 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.5000 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.2910 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.4640 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -0.3810 0.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -1.4400 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 -0.8680 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 0.4890 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 1.3170 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 2.3880 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 0.7270 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 1.3460 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5200 -0.6720 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4670 -1.1230 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -1.4800 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4450 -2.5520 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.8230 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.9160 0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.6100 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 31 2 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 M END > -4.1 $$$$ Molecule1704 junmei 3D 38 37 0 0 1 0 0 0 0 0 1 V2000 0.3560 0.3620 0.6450 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.7360 -0.2650 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 2.3310 -2.1490 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.1050 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 1.7610 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 2.7500 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.8570 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 1.1710 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 3.0210 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.8480 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 4.6480 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 3.2710 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 4.2880 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -0.8900 -0.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6040 -0.3910 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -1.9850 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -2.7180 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -2.4900 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 -1.4060 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.3790 -1.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -0.9460 0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5030 -0.1020 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 -0.5550 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8130 0.0270 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.2790 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 1.9210 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 1.2000 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3530 1.7250 0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -1.5170 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.5280 -1.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -2.0370 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -2.5620 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -3.3920 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -1.7840 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -3.0650 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -3.4690 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -3.8470 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -2.2410 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 4 1 0 0 0 0 2 3 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 M END > -3.37 $$$$ Molecule1705 junmei 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 0.9130 -1.3510 -0.4530 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.3500 0.4540 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -0.0400 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -0.2830 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.8970 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 0.1580 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 0.9600 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8240 -0.7630 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.4220 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -0.0390 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 -0.2810 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 0.8980 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.1570 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 0.9600 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -0.7640 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4200 -1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > -2.42 $$$$ Molecule1706 junmei 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.8730 -1.2070 0.5270 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -1.2070 -0.5270 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 0.1040 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 0.1770 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -0.1290 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 1.0550 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 0.1040 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 0.1770 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.1300 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.0550 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > -1.44 $$$$ Molecule1707 junmei 3D 36 35 0 0 0 0 0 0 0 0 1 V2000 1.0100 1.4090 0.0770 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 1.3000 0.6020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -0.0870 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -1.3540 -0.7220 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -0.2060 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 0.8560 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 1.2190 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8070 0.4770 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 2.0220 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 2.4690 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9980 1.6730 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 2.7860 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -1.3850 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -1.4470 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -2.3040 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -1.3190 -1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 -0.4420 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -1.2740 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -2.2110 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.3240 0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.7770 2.0050 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 0.3740 0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.5330 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -0.5970 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4920 -0.1610 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -1.9330 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -2.3800 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 -1.8780 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 -2.5720 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 1.3120 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 1.4210 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 2.3060 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 0.8150 -1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 0.6970 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.5400 -2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -0.1410 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 33 34 1 0 0 0 0 M END > -4.86 $$$$ Molecule1708 junmei 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.8370 0.5900 2.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.5900 2.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -0.3550 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 -1.5160 1.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.6760 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 0.7900 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 0.9120 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 1.6480 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 -0.1040 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 1.6880 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 2.4350 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 2.2100 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.2200 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.3560 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.5160 1.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -0.6760 0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.7910 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 -0.9130 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 -1.6480 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 0.1030 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -1.6880 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -2.4350 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -2.2100 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.2200 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > -3.9 $$$$