MOE2002 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.3540 -1.1550 -3.5460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.4460 -2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -0.5970 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.1670 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -0.0250 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -0.2100 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.6420 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 1.4210 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 0.5100 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.6000 3.1100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.4770 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -1.3350 3.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -2.1040 4.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.2060 2.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -2.3140 2.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.6930 5.2910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8090 0.7050 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 1.4650 1.7190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.8470 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4860 1.4050 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.2710 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 0.3870 -2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 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 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 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 22 1 0 0 0 0 M END > 37680-73-2 > -7.89 $$$$ Nc1ccc(C(OCC)=O)cc1 MOE2002 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 4.4380 -0.2490 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.0730 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -1.2200 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 -0.0390 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.1140 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -2.1360 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -0.8890 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.7440 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.4190 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 0.7140 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.4170 -0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -0.2700 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 0.6990 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -1.0440 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -0.4630 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 0.2890 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 -0.3950 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -1.4430 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 1.8340 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 1.4990 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.5230 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.2660 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 2.1060 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 22 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 20 2 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 94-09-7 > -2.32 $$$$ O=C(C)Oc1c(C(O)=O)cccc1 MOE2002 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.7210 -0.7440 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.3010 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 0.0390 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -0.3650 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.1260 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.4140 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -0.0010 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -0.2800 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 0.7510 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 2.1560 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 2.5100 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 1.7870 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 2.9550 -0.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.4330 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 1.2130 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.8910 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 -1.1300 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 -1.9060 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.9340 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -1.6040 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -2.3990 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 4 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 50-78-2 > -1.61 $$$$ O=C(N1C)c(nc[nH]2)c2N(C)C1=O MOE2002 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 0.1110 -3.0470 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -1.8210 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -1.0260 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -1.7260 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 -1.7930 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -2.7360 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -1.1790 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -1.0420 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -1.4770 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -0.3720 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 -0.3160 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.7510 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 1.7070 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 0.3240 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 1.0840 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.5420 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 2.9650 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 2.8900 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.8930 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.3880 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 0.9890 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 2 0 0 0 0 M END > 58-55-9 > -1.37 $$$$ CN1C(C)=CC(N1c2ccccc2)=O MOE2002 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 1.0870 1.8580 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 2.5460 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.8880 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 2.2460 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 0.5000 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -0.1570 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 0.5410 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -0.1630 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.0420 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 1.2890 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.4530 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -2.2120 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -1.6870 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.4420 -0.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -0.3640 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 0.3680 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 0.8660 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.4460 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 1.0080 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -0.2010 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8700 -0.1380 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.9310 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -1.4350 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -1.0180 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -1.5890 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -2.8070 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 26 2 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 60-80-0 > 0.39 $$$$ CCNc1nc(NC(C)C)nc(Cl)n1 MOE2002 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 4.9390 1.0360 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 1.0780 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 2.0430 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 0.7650 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.0290 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -0.9560 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.0400 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.4600 -0.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 1.4220 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.3290 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.3230 -0.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.4100 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 0.2960 -0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.2850 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -0.1420 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.2290 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.2750 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 1.3590 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -0.0150 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 -0.2000 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 0.5040 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 1.5980 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 0.1940 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 0.2160 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -1.7240 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -2.2560 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.9420 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -1.6390 -0.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 M END > 1912-24-9 > -3.55 $$$$ MOE2002 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 3.6900 1.7480 2.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 0.9030 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.4180 1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -0.9190 2.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -0.8840 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.9760 3.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.1720 4.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.5930 5.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 0.8920 4.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.2690 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -1.4830 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -2.6820 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.2590 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.3550 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 -2.3220 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.2310 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -2.0810 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.0150 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.0860 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 1.0800 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 2.0310 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 0.9630 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 1.8590 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 1.1570 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 2.0370 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 0.2180 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -1.0300 -0.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -1.7440 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 0.4630 -1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 27 1 0 0 0 0 11 12 2 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 M END > 50-06-6 > -2.34 $$$$ O=C(N(C)C)Nc1cc(Cl)c(Cl)cc1 MOE2002 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.4520 1.6040 -1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.9340 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.2770 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 -0.8410 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.5970 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -1.9300 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.4190 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -0.7340 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -0.1280 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -0.6740 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -1.7770 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 1.4380 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.4390 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 0.7740 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 1.5110 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 2.5450 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.9110 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 1.8660 0.5070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.4190 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 -1.2270 -0.4390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -1.1440 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -2.1760 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -0.5480 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.1310 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 330-54-1 > -3.76 $$$$ O=C(N2)N(CC2=O)N=Cc1ccc(N(=O)=O)o1 MOE2002 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 4.1770 1.0180 -0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 0.1670 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 -1.1190 -0.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -1.4720 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.3000 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.9170 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.7700 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -1.3150 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.8120 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -2.9700 0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 1.5320 -0.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.8760 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 2.9770 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.2500 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 1.8880 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 2.9240 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 0.9520 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 1.1120 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.2000 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -1.4600 -0.4370 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5690 -1.5600 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -2.3510 -0.8360 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.0480 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 M CHG 1 20 1 M CHG 1 22 -1 M END > 67-20-9 > -3.38 $$$$ MOE2002 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 -1.2120 -1.9400 1.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -1.3050 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -1.7140 3.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -2.5750 3.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -0.8150 3.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 0.2250 2.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 0.9730 2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.9050 4.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.0410 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.1220 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 2.1920 2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.2820 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 3.1710 2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 3.9920 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 3.1020 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 3.8670 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.0560 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 2.0100 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.0740 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 0.2640 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.0560 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.9900 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 1.8580 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 0.9510 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 1.7670 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.1190 -2.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -0.1420 -3.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.1610 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -1.9980 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.1320 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.9640 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 30 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 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 57-41-0 > -3.99 $$$$ O=C1CN=C(c3ccccc3)c2c(ccc(Cl)c2)N1C MOE2002 3D 33 35 0 0 0 0 0 0 0 0 1 V2000 -1.0440 3.6420 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 2.4640 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 2.1990 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1130 2.9130 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 2.4340 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 0.8660 -1.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.0050 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.2790 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -0.3740 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.2320 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.6260 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.6790 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.8130 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -1.0220 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -0.7240 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -0.8720 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.4360 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 -0.3550 -2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -0.6920 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.0620 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.6790 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -0.1980 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -2.0690 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -2.5920 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -2.7650 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 -4.4680 -0.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -2.0850 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.6280 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.4940 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 2.0230 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 2.0640 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.3990 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 3.0340 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 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 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > 439-14-5 > -3.76 $$$$ CC12C(CCC3C2CCC4(C)C3CCC4O)=CC(CC1)=O MOE2002 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 2.4530 -1.5200 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.5240 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -2.5580 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -1.1870 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.6150 -0.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5360 0.8010 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 1.7420 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 2.7230 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.3320 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.9280 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 2.8550 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.0690 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 0.7570 0.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4880 0.9370 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 -0.5760 -0.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1170 -0.5880 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.7790 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -1.7830 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -2.7220 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 -1.7630 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.3330 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -2.3260 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.3390 -0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6230 0.0330 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.0400 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -0.6840 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.0220 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 0.6490 0.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4720 0.2490 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 1.8990 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 2.4870 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 2.5580 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 1.3510 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 1.5430 2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 1.8460 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 -0.1610 0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7120 -0.6790 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -0.6340 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -1.5980 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 1.2270 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 2.2340 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.3420 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.0340 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -1.7630 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.2420 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 -1.1500 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 -2.2000 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -0.5940 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 0.7280 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 46 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 40 2 0 0 0 0 7 9 1 0 0 0 0 7 8 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 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 23 36 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 49 2 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M END > 58-22-0 > -4.07 $$$$ ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl MOE2002 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.4100 -1.4870 1.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.6820 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -0.9610 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.2830 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -2.3770 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.8640 -2.4880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.8950 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -1.6930 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -0.9770 -1.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 0.4090 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 0.1220 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 1.1170 1.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.4570 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 2.3190 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 2.1330 -1.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 0.8590 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.0980 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.7070 -0.8560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 58-89-9 > -4.6 $$$$ S=P(OCC)(OCC)Oc1ccc(N(=O)=O)cc1 MOE2002 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 1.1050 0.3360 -2.6130 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -0.0150 -0.7220 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.5080 -0.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -2.3170 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -1.7380 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -2.6840 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -3.4880 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -3.1400 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -4.1530 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -4.0610 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 0.0980 -0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 1.3570 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 1.2880 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 2.1510 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 1.6620 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 0.8540 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 2.6000 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.7420 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 0.9630 0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 1.0450 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 0.1710 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -0.4480 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 0.0100 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -0.7370 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 0.7410 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 0.3660 -0.3000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.1370 1.0270 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 -0.6230 0.2470 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6080 1.7230 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 2.3030 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 1.8860 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 2.5860 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 31 2 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 29 2 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 26 1 M CHG 1 28 -1 M END > 56-38-2 > -4.29 $$$$ MOE2002 3D 40 40 0 0 0 0 0 0 0 0 1 V2000 2.2370 0.9180 -3.6800 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 1.8620 -1.9860 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 3.3560 -2.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 3.5510 -2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 2.5990 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 4.0020 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 4.4800 -3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 4.6710 -4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 4.0500 -4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 5.4350 -3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 1.1880 -0.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 1.8180 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 2.5530 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 2.3350 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.7590 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 0.2310 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 1.2040 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 0.0070 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 2.1800 -1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 1.1690 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -0.0450 -0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -1.0080 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -2.3840 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.3520 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -2.7910 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -2.0590 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -2.8680 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -3.7630 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -3.4160 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -3.1280 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -4.3990 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -3.5260 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.8220 -0.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.4230 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 0.6320 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 0.9350 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -0.2890 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7700 1.4050 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 1.4760 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 2.4720 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 39 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 23 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 39 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 39 40 1 0 0 0 0 M END > 333-41-5 > -3.76 $$$$ MOE2002 3D 38 41 0 0 0 0 0 0 0 0 1 V2000 2.9580 1.5670 -4.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.5310 -4.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 1.2530 -3.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 2.2210 -3.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 3.2660 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 1.8190 -2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 2.5820 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.0780 -3.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8170 -4.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.4740 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -1.5370 -2.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 0.4540 -2.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.0470 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 0.4990 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 1.7970 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 2.6470 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 2.0150 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 3.0220 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9540 0.9510 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 1.1370 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 -0.3450 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 -1.1820 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.5270 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -1.7690 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 -1.4640 -1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -2.8710 -1.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 0.0530 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.9910 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -1.9370 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.8050 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -1.5850 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 0.4250 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 0.6590 2.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 1.5120 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 1.4410 1.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 2.3890 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 1.2460 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 2.0760 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 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 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 27 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 25 1 0 0 0 0 27 37 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 35 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 77-09-8 > -2.9 $$$$ O=C(OCC)C(CC(OCC)=O)SP(OC)(OC)=S MOE2002 3D 38 37 0 0 1 0 0 0 0 0 1 V2000 -0.4070 1.1850 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 1.3040 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 2.3850 0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 3.4940 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 4.3960 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 3.6210 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 3.3310 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 3.2350 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 4.1920 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 2.4250 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.2990 1.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3520 0.8670 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -0.4500 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -0.9590 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.2470 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.4980 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -1.0260 -0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -1.9590 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -2.5900 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -1.3790 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.7930 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -3.4040 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -3.4570 -2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -2.1540 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -2.5950 1.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 -0.8230 0.7910 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.3700 0.2610 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 0.0170 1.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 -1.3480 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2150 -1.9710 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2820 -1.4330 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 -1.7010 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -0.2290 -1.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.4340 -2.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 0.4170 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.5450 -3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 -1.3500 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 2.3150 0.1550 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 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 26 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 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 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 27 38 2 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 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 > 121-75-5 > -3.36 $$$$ MOE2002 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 -1.9090 -0.6630 -3.2910 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -0.1060 -1.4270 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 -0.4730 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 0.0180 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.0090 -1.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 1.4440 -2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.7000 -3.3890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.9270 -1.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 1.4680 -2.1670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -0.0830 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 -0.5120 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.5450 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.7930 0.8300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 1.4440 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 2.2880 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 2.7670 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 1.7260 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 3.3390 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 4.0360 -3.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 3.9040 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 2.8730 -3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -0.8370 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.7570 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 -0.1780 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7460 -1.7730 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0700 -0.1310 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6860 0.8770 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -0.0730 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 -0.7150 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 2921-88-2 > -5.67 $$$$ CCCCCC(O)C=CC1C(O)CC(C1CC=CCCCC(O)=O)=O MOE2002 3D 57 57 0 0 1 0 0 0 0 0 1 V2000 -5.1040 2.3040 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 3.0520 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 2.7360 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 1.4490 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 1.8640 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 1.4090 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 1.0800 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 3.0360 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 3.5350 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 3.7770 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 2.6100 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 3.5020 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 2.0060 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 1.8390 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 1.1760 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 2.5390 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.0040 -1.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2100 0.5350 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -0.0480 -2.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -0.7400 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.7650 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 2.2990 -2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 1.7830 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 2.3610 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.0700 -0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2380 1.4090 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 1.3950 0.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6190 2.4240 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 1.1920 1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 1.9980 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1480 0.3980 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 0.7280 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1080 0.1530 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -0.7980 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.4730 -0.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1760 -0.7970 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.1590 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -0.9720 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.7250 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 -2.6470 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -3.1980 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -3.3560 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -4.4340 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -2.8590 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -2.9390 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -1.8060 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -3.6960 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -3.5730 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -4.7570 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -3.3780 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -4.2890 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -3.1100 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -2.3100 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -1.4000 -1.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.8380 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 -2.2110 -1.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -1.9150 -0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 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 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 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 35 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 57 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 47 50 1 0 0 0 0 50 52 1 0 0 0 0 50 51 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 56 2 0 0 0 0 54 55 1 0 0 0 0 M END > 363-24-6 > -2.47 $$$$ Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1 MOE2002 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -4.7970 -2.4430 -0.4730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -1.4000 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -0.8100 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -1.0020 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 0.0330 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 0.4810 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 0.2940 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.1840 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.3490 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 0.3710 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 0.3550 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.9560 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.4600 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.4600 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.2710 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 -2.2770 -0.3190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -1.2760 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -1.9130 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -0.4640 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 -0.5040 2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 2.6490 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 3.5120 0.6210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 3.5940 0.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3630 2.7450 -1.9140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -0.3150 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.1600 -1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.1530 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.6120 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 27 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 25 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 50-29-3 > -8.08 $$$$ ClC2(C3(Cl)Cl)C(Cl)=C(Cl)C3(Cl)C1C(Cl)C(Cl)CC12 MOE2002 3D 24 26 0 0 1 0 0 0 0 0 1 V2000 -1.4400 -2.4260 -0.4990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 -0.8040 0.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2110 0.8200 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 1.5020 2.1320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.5130 2.1780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.4930 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -1.3460 0.8590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.5450 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 1.3070 -1.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.2460 -0.3210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0170 2.9660 -0.6560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 0.3830 -0.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0590 -0.0850 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 0.7710 -0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9100 0.8810 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 2.3340 -0.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.4990 -0.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2580 -0.8190 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2830 1.1810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.5910 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.0350 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -2.4130 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -0.8020 0.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6230 -0.6720 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 23 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 57-74-9 > -6.86 $$$$