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 -2.7