CC(N)=O Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.0440 0.3480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.3400 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.0110 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.3290 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.4290 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.7860 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -1.6660 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.8090 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.4830 0.0020 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 9 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 60-35-5 > 1.58 $$$$ CNN Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.0480 -0.1910 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.4470 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.8580 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.7930 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.6450 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.2750 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.2010 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.3410 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.6630 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 60-34-4 > 1.34 $$$$ CC(O)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9180 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.3550 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.0540 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -0.2520 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 0.1010 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -1.2220 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.9830 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 M END > 64-19-7 > 1.22 $$$$ C1CCCN1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.6070 -1.1410 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.3000 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -2.0530 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.7780 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.2160 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.1450 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.7410 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 1.1290 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 1.1140 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.1670 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.3520 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.0810 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.0260 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 0.0220 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 123-75-1 > 1.15 $$$$ NC([NH]O)=O Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.4210 0.3670 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -0.1840 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.3200 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -0.3220 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.4700 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.3550 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.2670 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.1950 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.5440 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 127-07-1 > 1.12 $$$$ OC(CO)CO Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 0.1930 -1.4090 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -2.1440 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.2510 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.5430 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.2140 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.1060 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5760 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.5150 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.2090 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 0.8120 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.7310 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.0530 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.2980 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.5970 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56-81-5 > 1.12 $$$$ CC(N(C)C)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.8620 0.7810 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.5020 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.3190 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.4210 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -0.4680 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.2880 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.0080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 1.8220 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 0.9960 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.1850 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.4570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.3900 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.4690 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.3920 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.5700 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 127-19-5 > 1.11 $$$$ c1cccnn1 Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4240 1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.2580 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -2.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -0.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 289-80-5 > 1.1 $$$$ c1ccncn1 Tingjun 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1700 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 289-95-2 > 1.1 $$$$ OC(CO)C(O)C(O)C(O)CO Tingjun 3D 26 25 0 0 1 0 0 0 0 0 1 V2000 -2.9070 -1.2420 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -0.9930 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.2900 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 -0.4940 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.1480 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 1.8610 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.2460 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.5050 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 2.4450 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.6210 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6880 -0.3170 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.0600 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -2.3610 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0270 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7910 -0.3330 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.4050 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.7390 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -0.5850 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8620 -0.3650 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.0080 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -2.3330 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.0310 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -0.4730 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.1110 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 1.4290 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.8040 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 50-70-4 > 1.09 $$$$ CC(N)CC(O)=O Tingjun 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 -0.8120 -1.3640 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.8100 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.7860 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -1.6840 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.1620 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5720 0.5230 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.7070 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 0.3870 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.7240 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 0.6350 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.7280 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.2480 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.1840 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.5470 -1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.2140 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.4150 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 541-48-0 > 1.08 $$$$ C1CNCCN1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.7440 1.2180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.3220 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 2.1050 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.1860 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 1.2950 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.0480 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.0340 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.0340 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.2180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.3230 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.1060 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -1.1860 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.2910 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.0490 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.0330 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.0330 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 110-85-0 > 1.07 $$$$ C1CCCCN1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7850 1.1860 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2230 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.0880 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.1950 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 2.1020 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.2200 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -0.0370 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.1820 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.2750 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.2480 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.2970 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.1690 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -1.1750 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -2.0680 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -1.1600 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.0050 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.2260 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 110-89-4 > 1.07 $$$$ Oc1ccncc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2830 0.0790 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -0.8370 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 2.1560 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 0.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 626-64-2 > 1.02 $$$$ Oc1ncccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5280 0.0180 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.9780 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.2620 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 1.3060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 2.3030 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.1750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 0.2700 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -1.9860 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -1.1620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -2.1130 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 72762-00-6 > 1.02 $$$$ OC(CCCC(O)=O)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.9930 -0.1960 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.7820 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.7470 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.2810 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -0.1920 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 1.0650 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.8860 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 1.7480 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.2750 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.0960 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.4030 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.9570 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.6170 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.2190 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -0.2360 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -1.6640 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -1.9540 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 110-94-1 > 1 $$$$ CN1CCOCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.0420 0.0220 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.7210 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.4110 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -0.9220 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.1730 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.0870 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.9670 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.1020 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.1880 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 1.1900 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 2.1240 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 0.1140 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1030 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -1.9360 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.1290 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -1.2420 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.2030 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.2160 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 109-02-4 > 1 $$$$ NC(OC)=O Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.8400 -0.5510 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.1140 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.5570 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.2200 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.5700 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.1550 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.5680 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.7980 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.7460 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 1.4410 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 598-55-0 > 0.97 $$$$ O=C(C=CC=C1)N1C Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.5490 1.8250 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.0810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.6750 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 2.7560 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.8850 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.3040 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.5490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -1.1590 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.1000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -2.1770 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.3150 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.9460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.7250 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.0300 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.5250 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 694-85-9 > 0.96 $$$$ OC(CCl)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6220 -1.5000 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -1.7230 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.1590 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.7040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.3780 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.2690 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -0.2790 0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.3110 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 M END > 79-11-8 > 0.93 $$$$ NC(OCC)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.5420 -1.0070 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.5610 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.4880 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.3370 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.0810 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5690 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 1.3950 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.2180 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.0980 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 0.9160 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.2620 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -0.7040 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.8450 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 51-79-6 > 0.85 $$$$ O=C(C1=CCCN(C)C1)OC Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.2290 1.5940 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.4540 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 0.0480 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.2070 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.9970 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.5910 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -2.5060 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.8310 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -0.4960 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.5540 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.7000 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.8770 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 1.1330 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 0.9320 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.5330 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 2.1890 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 1.1540 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.3360 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 2.0990 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.5900 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.2680 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 0.1600 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.4220 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.1910 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 63-75-2 > 0.81 $$$$ Oc1cc(O)ccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.3680 1.2810 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 0.6560 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.5600 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2680 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.3530 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.5600 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.2790 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 0.6540 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.8370 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.3910 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.5330 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.6190 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.8370 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108-46-3 > 0.81 $$$$ c1cnccc1 Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.4750 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.1590 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 2.0540 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -2.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -2.1490 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.0120 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 110-86-1 > 0.76 $$$$ CC1CNCCN1 Tingjun 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 -1.8560 0.1240 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 1.0460 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.1220 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.7150 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.0380 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8060 0.1060 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 1.2170 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.1630 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.2550 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.1300 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.8820 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -0.1700 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.2480 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.2150 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.3610 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.4480 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.2900 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.2740 0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.3620 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 109-07-9 > 0.74 $$$$ O1CC(O)C(O)C(O)C1(O)CO Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.7880 1.1300 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.5320 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.2530 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 2.0700 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.3200 -0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6340 0.0910 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.5820 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.3790 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -0.9340 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5090 -1.6130 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -1.6120 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.0110 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -0.5950 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5850 -1.5020 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 0.1030 1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.4240 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.3370 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6870 1.2080 1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2110 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.4530 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.8920 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 0.2120 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.5080 -1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.8830 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > @57-48-7 > 0.64 $$$$ Oc1c(O)cccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.0030 -1.2260 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -2.1870 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.8030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.4770 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.7650 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.5190 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 2.6040 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.8220 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.3700 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.5770 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.1080 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.2920 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.3770 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 120-80-9 > 0.62 $$$$ NC(c1cccnc1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.4510 -1.0470 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -1.8280 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.9830 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.0970 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.0710 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.2700 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 2.2150 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.2510 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 2.1660 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.0250 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -0.0420 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -1.1510 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -1.1010 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.0630 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.1210 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 98-92-0 > 0.61 $$$$ O=C1NC=NC=C1 Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 2.4160 -0.0220 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.1670 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -2.0480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -2.1200 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -0.0400 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.2210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.1620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 51953-17-4 > 0.59 $$$$ CCC=O Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.9090 -0.7280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -0.5480 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -1.3290 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.3200 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 0.5880 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 1.1710 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 1.1760 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.3850 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.3130 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 123-38-6 > 0.58 $$$$ C(OC)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.0340 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -1.1010 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 0.7830 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.1150 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.4390 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.8690 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.5580 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.3650 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 M END > 107-31-3 > 0.58 $$$$ C=CC=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.0180 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.6170 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.6540 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.4450 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.4300 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.3760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 1.3580 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.6700 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 107-02-8 > 0.57 $$$$ C1CCOC1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7510 -0.7100 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -0.7610 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.3120 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.7260 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.3440 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7800 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.1500 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.4830 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.9500 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.1630 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -1.9740 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -1.4960 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109-99-9 > 0.56 $$$$ CC(CC)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.4400 -0.9510 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -1.3870 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.9430 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.5570 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.4580 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.6440 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.7050 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.0910 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 0.2130 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.7440 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 0.4250 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -0.8610 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.4190 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 78-93-3 > 0.52 $$$$ CC1NCC(C)NC1 Tingjun 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 -2.3390 -0.1990 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -1.1000 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -0.3810 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 0.6060 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 0.1750 -0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2730 0.4110 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.9890 -0.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -0.7720 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -1.2470 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.7980 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -1.9340 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 0.0260 0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0240 0.2090 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.1730 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.3460 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.7060 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -1.0330 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 1.2310 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.0820 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 1.4430 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.8550 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 2.2270 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 106-55-8 > 0.49 $$$$ COCOC Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.7830 -0.4620 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -1.0220 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.1700 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.2410 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.2390 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 1.0400 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 1.6820 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.6990 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.2610 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.4770 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 0.1920 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.9930 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -1.2300 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 109-87-5 > 0.48 $$$$ Cc1nc(C)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.4370 -1.0070 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.4000 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.8410 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.4000 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.2100 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.9150 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2170 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.0070 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -2.0700 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.6640 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.8930 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.1750 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.8790 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.9650 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.1820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.7210 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-48-5 > 0.45 $$$$ Cc1ccc(C)nc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.8200 -0.1690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.1740 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.1830 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.4700 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.1260 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.0930 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.0310 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.1130 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.0590 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -0.0990 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -0.1210 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.7340 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.0320 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -0.0870 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.2990 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.2860 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -2.2710 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 589-93-5 > 0.4 $$$$ OC1COC(O)C(O)C1O Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 -1.7670 -0.7700 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -0.2800 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -0.0460 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5180 0.2970 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.9990 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -2.0210 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.6790 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.0500 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.8200 0.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6660 -1.5520 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.9700 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.9030 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 0.6300 0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9350 0.7020 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.5100 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 0.9300 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.1230 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0090 1.7480 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.9510 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.1990 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 87-72-9 > 0.39 $$$$ Cc1cc(C)ncc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.4300 0.7060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 1.4790 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 0.0150 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.1710 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.0020 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 0.7310 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 1.8170 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.0490 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.8090 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.4910 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.1270 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 1.3860 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -1.3040 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.9910 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -3.0720 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.3970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -2.0140 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-47-4 > 0.38 $$$$ Cc(cccn1)c1C Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.4890 1.3390 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.4090 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.2290 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.9820 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.5810 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.2750 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 2.3620 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 0.5770 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.8070 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -1.3950 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.5180 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -0.8240 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.6630 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.3290 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -1.6020 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -2.7150 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 583-61-9 > 0.38 $$$$ O=C1N(CC3CNCC2C3)C2=CC=C1 Tingjun 3D 28 30 0 0 1 0 0 0 0 0 1 V2000 -2.7240 -2.2090 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -1.0360 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.6070 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.6620 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -2.3710 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.2170 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.2170 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8400 -1.9950 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -1.0380 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.9720 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -0.8340 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 0.0380 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.1860 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.2940 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 2.0230 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.7080 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.1340 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6910 2.0920 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.0850 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -0.0400 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.3910 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.7470 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.6770 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 2.7360 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.2990 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.0790 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 0.0160 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -0.3080 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 485-35-8 > 0.36 $$$$ OC1C(O)C(O)C(O)C(O)C1O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.4490 -1.1910 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.9500 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.6760 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.9490 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.3520 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -2.4400 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.9590 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.9910 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.0210 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -1.8320 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.9240 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.8430 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 0.2970 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 0.1020 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.8200 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.2810 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 1.3580 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 2.2580 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.7830 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.9580 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.8600 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 1.2400 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 1.4230 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 1.7460 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 643-12-9 > 0.35 $$$$ CC=CC=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.0980 -0.9780 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.1160 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.4670 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.4750 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.4820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.1480 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 1.0330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.1130 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.2810 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 0.9160 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.9380 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 4170-30-3 > 0.32 $$$$ CCC(C(O)=O)N Tingjun 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 -1.5370 1.1960 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.4420 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.9780 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.2240 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.1810 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1710 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -0.9070 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.6230 -0.4480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1470 -0.6290 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 0.3160 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.6310 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 1.2360 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.7260 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.9840 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.2770 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.9780 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 80-60-4 > 0.31 $$$$ O=C(CC1)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2720 1.0470 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.8450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.3290 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.3360 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -0.8450 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -1.3350 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -1.3300 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.3590 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.0470 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 123-56-8 > 0.3 $$$$ CC(C)C(O)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.9300 -1.1080 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9360 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.4140 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -0.9680 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 0.1720 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.4140 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.3210 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 1.4740 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.1270 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 2.2580 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.0300 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -1.1740 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -1.1020 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.9060 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 M END > 79-31-2 > 0.28 $$$$ CN1CCCCC1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.3150 -0.0140 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 0.7010 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.3450 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.9600 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -0.1840 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 1.0940 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.9540 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.1430 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.2380 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.2400 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 2.2040 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.1070 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.0480 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 0.3980 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.1970 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -2.0530 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.2740 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.2600 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.2050 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.2290 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 626-67-5 > 0.23 $$$$ CC(CC(C)=O)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.8690 1.1390 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.7290 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.8350 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.7350 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.0820 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 0.1280 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.6500 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.0830 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 0.1030 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.2410 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.9140 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.1310 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.6600 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.1390 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -1.2110 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 123-54-6 > 0.22 $$$$ C(OCC)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.8350 -0.0210 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.4970 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.6730 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.7030 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 1.5920 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 0.8110 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.5450 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.6420 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.5120 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -1.4480 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.1140 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > 109-94-4 > 0.15 $$$$ C=CC#N Tingjun 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 0.9660 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.5600 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.1020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > 107-13-1 > 0.15 $$$$ CC1CCCO1 Tingjun 3D 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.8500 0.1790 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.6730 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.1030 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.0960 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 0.2380 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2040 0.3530 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -0.9720 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8940 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -1.1510 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.5270 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.6570 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -1.0700 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.9440 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.5350 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.1090 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.3880 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 M END > 96-47-9 > 0.11 $$$$ CC(C)(C)OC(N)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 0.7050 0.5430 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.0390 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 0.8570 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 1.4480 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.2850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.5190 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.3980 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.8710 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.0960 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.4530 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -2.0810 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.1070 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -1.1080 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -0.9250 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -0.3840 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.9660 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 1.6040 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 1.3550 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -1.0830 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 4248-19-5 > 0.1 $$$$ CCC(C)(O)C Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 1.9940 0.0190 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.1940 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.9980 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 0.7200 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.2090 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.4880 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 1.2060 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.0320 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.3460 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -2.1450 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.5050 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -1.4710 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.1350 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.0000 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 1.1410 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.1040 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 1.0630 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 2.1300 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 75-85-4 > 0.08 $$$$ NNc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.8420 0.3500 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.7800 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.0950 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.6230 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.5500 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -0.3150 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.3580 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.3930 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.0970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.9180 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.2150 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.4190 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.2630 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 2.2890 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.0000 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 1.8440 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-63-0 > 0.07 $$$$ CC(C)CO Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.3100 1.3830 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 2.0150 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.4440 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 1.8150 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -0.0640 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.0450 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.8840 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.9230 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -1.9130 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.4520 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.7130 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.7560 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.7060 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.0450 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.8440 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 78-83-1 > 0.04 $$$$ O=S(CC)(CC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.0420 -0.9300 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.9630 -0.2320 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.6660 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.5800 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.5610 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.5550 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.5080 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 1.4770 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.6280 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.4460 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 0.4470 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 1.3570 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.3690 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.5540 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 1.2170 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.3820 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -2.1340 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 597-35-3 > 0.04 $$$$ c12nccnc1ncnc2 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0980 -0.6240 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.3300 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.5990 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -1.1510 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 0.7890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.4590 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 1.2730 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.6070 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.2460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -2.3310 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 91-18-9 > 0.02 $$$$ O=C(c1ccncc1)NN Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.6060 1.5140 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.4480 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 0.2260 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.3160 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.3060 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.0910 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.8950 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.1160 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.1470 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -2.0930 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -1.0310 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.8940 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.5990 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.3960 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.4700 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.5620 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.5130 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 54-85-3 > 0.01 $$$$ Oc1ccccc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5040 0.0710 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.8460 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.2670 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 2.1960 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.2880 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2360 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.0900 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 0.1060 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.1290 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -2.0590 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.1560 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -2.1120 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 108-95-2 > 0 $$$$ CCCC=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.2660 0.8870 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.3630 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.6670 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.4460 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -0.1760 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 0.2840 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.9080 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.9040 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -1.8080 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -1.2130 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -0.0870 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -0.5710 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.0210 0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 123-72-8 > -0.01 $$$$ CN1C2CCC1C(C(O)=O)C(O)C2 Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -2.4790 0.7700 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 1.3500 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.0280 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.4460 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.0930 -0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.7150 0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1750 -1.3010 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3050 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.6740 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -0.0970 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 1.4360 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.3640 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.6070 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 1.0340 -0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1220 1.9200 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.2560 -0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4350 0.3530 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.9350 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.0920 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.8650 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 2.1500 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -1.2700 -0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7930 -1.7160 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.8730 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.8420 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -1.6710 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -2.6760 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.7870 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 481-37-8 > -0.02 $$$$ C1CCOCC1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.8240 0.8560 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.9100 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.5930 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.1900 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 2.1910 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.2130 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 0.1480 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 0.5040 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.0110 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -1.1160 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.4840 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -2.5150 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -1.4620 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -0.5480 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.9590 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -0.5100 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 142-68-7 > -0.03 $$$$ CCC1NC(=O)NC1(=O) Tingjun 3D 17 17 0 0 1 0 0 0 0 0 1 V2000 -1.3490 -0.8970 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.5760 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.0260 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -1.4170 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.4850 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -1.3830 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.1750 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 0.2120 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1900 0.4690 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.5730 -0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.4550 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 0.0970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.3100 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 1.2880 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.9750 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.4590 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.4480 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 15414-82-1 > -0.06 $$$$ Cc1cc(O)no1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0430 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.5120 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.1620 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.1320 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.0680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.7900 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 1.8690 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.0750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.2120 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -0.6450 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.3640 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.3590 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 10004-44-1 > -0.07 $$$$ NC(C(O)=O)C(O)C Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 -0.1850 -1.8020 -0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.0790 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -2.1770 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -0.3160 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0910 -0.0250 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 0.1910 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -0.6840 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.2400 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.2830 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.2240 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6000 0.2130 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.6540 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -1.5140 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.6260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 1.6520 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 2.3500 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.9500 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 72-19-5 > -0.09 $$$$ CCOCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.8200 -0.3860 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.2260 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.1870 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.8000 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.4870 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -0.0990 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.2210 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.2390 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.4780 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 1.2050 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1230 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.3790 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.2130 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.8130 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.2030 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 60-29-7 > -0.09 $$$$ C(c1ccco1)=O Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 1.9810 0.5360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.6190 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -1.9970 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.4520 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 0.6260 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 1.3090 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.2710 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 98-01-1 > -0.1 $$$$ Cc1nc(nccn2)c2cn1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.1660 -0.6620 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 0.0570 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -0.8370 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -1.6020 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.1410 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.0380 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5710 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.4450 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.9470 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.6790 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.4110 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 0.8030 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 1.3170 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.8110 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 1.6260 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.7040 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.1930 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 2432-20-4 > -0.12 $$$$ NC(C(O)=O)C(C)(S)C Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -0.7100 1.6140 0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 1.8450 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 1.9100 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 0.1380 0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5090 -0.1050 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -0.5060 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.2350 -0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -0.2870 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.5760 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.3730 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 0.3240 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.2240 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.0800 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 1.3950 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.1830 0.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -2.1230 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.1590 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.9020 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.4970 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.6970 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 52-67-5 > -0.13 $$$$ CCN(CC)CC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -1.4370 1.9040 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.8020 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.3030 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.2250 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.1470 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.8260 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.8790 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.0040 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -0.9880 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -1.7690 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.5180 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.6550 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.2010 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -2.3770 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.9300 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -0.6630 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.5160 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.0610 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.2320 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 0.7180 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.3650 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.0040 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-44-8 > -0.14 $$$$ c1ccc[nH]1 Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1190 -0.3490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -0.7820 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.9640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.8310 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.3550 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.7940 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -1.1420 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.1540 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 109-97-7 > -0.17 $$$$ OC1C(O)C(O)CC(O)C1O Tingjun 3D 23 23 0 0 1 0 0 0 0 0 1 V2000 0.0870 1.9300 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 2.6600 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.5480 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 2.4560 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.7300 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2520 1.2920 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.4450 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.4050 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.6130 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4660 -0.4450 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.3710 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -1.1450 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.4290 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.3320 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.8180 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.6120 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3080 -0.4360 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.3540 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -2.1940 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.7270 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0730 1.2940 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.4530 1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -0.1910 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 488-73-3 > -0.17 $$$$ OC(CO)Cn(cn1)c(C(N2C)=O)c1N(C2=O)C Tingjun 3D 32 33 0 0 1 0 0 0 0 0 1 V2000 -4.2870 1.0100 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 1.0700 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 0.0790 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4970 -0.8630 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.1010 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -0.8220 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8510 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -0.5790 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.0090 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.6150 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.9430 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 1.5040 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.2960 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -1.6690 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -2.2430 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -2.1950 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.0560 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 1.3240 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.2160 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.4680 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 2.9860 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 3.1040 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.3150 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.3870 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.1270 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -1.1800 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 0.0120 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.0050 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -2.4690 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -2.9540 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -2.3570 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -3.0990 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 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 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 17 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 25 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > 479-18-5 > -0.17 $$$$ O=NN1CCCCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.0910 -0.2390 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.4950 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 0.3740 -0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.3860 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 2.3910 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.4200 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.1070 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 1.2240 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.8410 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -0.2990 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.5240 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.3490 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -1.3440 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.4390 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -2.3220 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.9740 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -1.7410 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0070 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 100-75-4 > -0.17 $$$$ CC(CCC)=O Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.9160 0.7750 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 1.5340 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.4050 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 1.2120 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.3610 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.0330 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.8960 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.7870 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 0.3450 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.6660 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 1.1980 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.8110 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.6920 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.5270 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0940 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.5090 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 107-87-9 > -0.19 $$$$ OC(CCC)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.1490 -0.7630 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.6310 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.2150 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.2570 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 0.4810 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.1850 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.4670 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -0.9180 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.1700 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.8360 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 1.5850 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 0.6630 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.2560 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 1.3550 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 107-92-6 > -0.19 $$$$ CN(NC(CCC(O)=O)=O)C Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.2460 -0.0750 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.4290 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.9510 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -0.6880 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1660 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.8540 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.2260 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.5070 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.1530 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.9500 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 1.2350 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.1810 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.9960 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -0.1980 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -0.5030 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4170 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.1200 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.4880 -0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 2.4190 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.5020 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.1920 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.9100 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.5040 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1596-84-5 > -0.2 $$$$ OC(CCC(O)=O)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.2690 0.1870 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.1530 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.5650 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.2580 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.3750 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.0730 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 0.8090 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.4490 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.4230 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -0.2780 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.1440 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.8160 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -0.3880 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.7840 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 M END > 110-15-6 > -0.2 $$$$ CC(C)C(O)C Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 1.3500 -1.3270 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -2.2680 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.3870 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -1.2580 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -0.1250 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.1690 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 1.1670 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.1520 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.3060 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.0460 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.1950 -0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8450 -0.2440 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.3760 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -2.1450 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.9840 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 1.0950 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.9230 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 0.8220 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 598-75-4 > -0.2 $$$$ O=C(OC)C=C Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6170 -1.7940 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.7240 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.5090 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.4800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.0510 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 1.5080 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.0120 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.6540 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.6220 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.4650 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.4510 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 0.4190 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 96-33-3 > -0.22 $$$$ CCC(O)CC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.2810 0.5190 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 1.3440 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.4010 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.6870 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.4550 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.2620 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.4410 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.6240 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -0.4980 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -1.9170 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -1.9700 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -0.6100 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.4900 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.7340 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.6440 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.8140 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.5430 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.5350 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 584-02-1 > -0.24 $$$$ O=C(C(C2OC1CC2)C1C(O)=O)O Tingjun 3D 23 24 0 0 1 0 0 0 0 0 1 V2000 0.5880 -2.6220 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.8860 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.6720 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2950 -1.0220 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 0.0670 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6820 -0.3980 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 1.5630 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.1190 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5950 1.0740 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.2730 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.9220 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.2890 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 0.2940 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.6020 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.7850 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.6740 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2120 0.9390 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 0.8500 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.2580 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -1.1020 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 1.9340 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.1720 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -3.0480 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 145-73-3 > -0.27 $$$$ CC(O)CCC Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 -1.4240 1.2250 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 1.8990 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.1930 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.6590 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.1730 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7370 -0.1260 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.9700 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.5800 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.8810 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.9080 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.9960 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.2010 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -0.7950 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.7850 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -0.0610 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -1.0320 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.3440 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.6200 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 6032-29-7 > -0.29 $$$$ OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O Tingjun 3D 29 28 0 0 1 0 0 0 0 0 1 V2000 -3.2760 0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 0.0360 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.1330 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.2450 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.5880 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.5780 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.0930 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.7290 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6120 1.5010 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.9470 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 2.4600 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 1.7400 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.6890 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 2.0340 1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 2.2110 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 2.8000 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.6590 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.6250 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.1410 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.4760 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -2.0670 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.4670 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 0.0610 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.0680 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -1.4300 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -1.3720 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.8750 2.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -2.6680 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -2.9720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M END > 2385-74-2 > -0.29 $$$$ ClCCC#N Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6000 -1.4930 0.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 0.0290 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -0.1120 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.7920 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.4440 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.4600 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 0.4740 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -0.4490 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.1460 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 542-76-7 > -0.29 $$$$ Oc1c(CO)cccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0330 -2.3910 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -2.4890 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -1.0770 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 0.0050 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.1450 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.2080 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.1820 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 0.6050 -0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.5790 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.3000 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.1620 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.5050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.5130 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.4200 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 0.5800 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -0.8720 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -1.7200 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 90-01-7 > -0.29 $$$$ NC(OCC(C)C)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.5510 -1.1070 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.2880 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -1.8490 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.1880 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.4090 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.3530 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.2200 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.4260 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.1530 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.0410 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.6380 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.8350 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 1.9790 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 2.2530 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.6740 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.5820 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.7340 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -0.3480 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 1.0830 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 2114-15-0 > -0.3 $$$$ NC(=NC(#N))N Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.2620 1.1400 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 1.5110 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 1.6290 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.2180 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.0030 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.4550 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 0.0460 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -0.7180 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.2180 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.7150 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 461-58-5 > -0.31 $$$$ CC(CC)(O)CC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0430 0.9210 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.2700 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.0910 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.7590 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 0.5240 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -0.7570 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.0500 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.5880 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6120 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.1470 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -1.5620 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.3420 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 1.6070 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.3720 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.3760 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 0.1930 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.3350 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -0.7130 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.5300 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.7030 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.7390 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 77-74-7 > -0.38 $$$$ Nc1ccc(N)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.8290 -0.0030 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 0.8330 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.8560 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.0020 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.1910 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.1420 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.1890 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -2.1380 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 0.0050 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.0020 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.8510 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 0.8370 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.2000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.1490 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.1990 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 2.1470 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 106-50-3 > -0.38 $$$$ COCCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 2.0410 -0.4380 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.1890 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -0.8780 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.4290 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.0660 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 0.9460 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.4100 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 1.7320 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 0.3770 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 1.1950 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.0860 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.6590 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2310 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.0180 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -1.5230 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 557-17-5 > -0.39 $$$$ OCC(C)C(C)C Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 2.9210 -0.4040 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.4960 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.7270 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.6500 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -1.7740 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.2140 0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5590 0.1490 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 1.6660 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 1.9220 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.8340 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 2.3770 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -0.1850 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.1340 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -1.6170 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -1.7680 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.8450 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.3570 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.7660 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.8440 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 1.7700 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.4170 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 19550-30-2 > -0.39 $$$$ OCc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7500 0.5990 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.2990 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -0.5410 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -0.9730 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.2660 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -0.1840 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -1.2070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.2500 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.9040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -1.7040 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 0.4250 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 0.6600 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 1.4500 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.4870 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 1.1480 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.9630 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-51-6 > -0.4 $$$$ OC(C(N)CCSC)=O Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 3.3070 0.3970 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.5860 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.9730 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.1400 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5320 -0.1390 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.4040 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -1.7300 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -2.1430 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0210 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.9500 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 0.0690 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.1620 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 1.1180 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.1050 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 1.2660 -0.7720 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.2980 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.3860 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.3240 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.1460 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 2.1760 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 63-68-3 > -0.42 $$$$ Nc(cccc1)c1N Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.7130 1.4170 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.9030 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 2.3660 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.7040 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.3920 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 2.4770 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.6970 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.2400 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.6940 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -1.2370 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.3890 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -2.4750 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.7040 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.4210 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.9070 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -2.3680 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 95-54-5 > -0.42 $$$$ OC(C(C)NC)c1ccccc1 Tingjun 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 -0.8280 -1.8820 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.4120 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.5010 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6920 -0.2600 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.4070 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 0.0100 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.8570 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.9220 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.3080 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 2.4770 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 0.5110 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.8010 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.7220 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -1.1180 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.5100 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -1.4900 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -0.3590 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.7200 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.1460 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.5100 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -0.7650 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.0430 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 0.2130 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.3820 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.8170 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.1800 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.4670 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 299-42-3 > -0.42 $$$$ OC1CCCCC1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.8520 0.1170 -1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.4500 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.1150 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -0.2700 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.1270 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.0080 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.9970 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.4060 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 2.1830 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 1.8260 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.1750 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.0740 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.3160 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.1020 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.9600 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.0260 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.3690 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -2.1240 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.8140 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 108-93-0 > -0.44 $$$$ CC(CC1CCCCN1)=O Tingjun 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 3.1710 0.0400 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.4140 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -0.4710 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 1.1010 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.1060 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.6060 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 0.2790 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.6740 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 0.3810 -0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 0.7220 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 1.2260 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 2.2780 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 1.2100 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.7190 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.1170 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 1.1110 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.8060 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.1420 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -1.1390 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -1.4600 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -2.5490 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -1.2100 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.0620 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.3820 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -0.7230 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 4396-01-4 > -0.45 $$$$ Oc1cccnc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3740 -0.3010 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.6040 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.2370 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9790 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.9240 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.9670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 1.8930 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -0.2610 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.3170 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.4550 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.4160 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -2.3810 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 109-00-2 > -0.46 $$$$ O=C(c1cccnc1)OC Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.7680 -2.0630 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.9070 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.5670 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.6830 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.4820 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.9070 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.8710 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -0.1360 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -0.0090 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -1.3590 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.5500 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -2.5440 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 0.1660 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.8620 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.8760 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 0.9270 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.3600 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 93-60-7 > -0.46 $$$$ Cc1ncnc2c1nccn2 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 1.7280 1.7850 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 2.3680 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.2540 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 1.8210 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 0.3660 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.5980 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.8610 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.6460 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -2.2450 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.1000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.0820 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 0.6790 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.4600 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.9880 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.6390 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 2432-21-5 > -0.47 $$$$ Tingjun 3D 21 21 0 0 1 0 0 0 0 0 1 V2000 3.0680 1.5060 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.0280 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 0.6810 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 1.0460 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.6290 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 1.9090 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.0200 -1.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8990 0.3430 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -1.1920 -1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -1.9080 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -0.3560 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.2450 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.9190 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 0.0040 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 0.4890 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.8410 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.0250 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.4440 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -2.0920 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -1.2010 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.6640 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 7568-93-6 > -0.48 $$$$ Tingjun 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -1.1170 -1.7970 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.6420 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.2790 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8700 -0.1600 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 1.6920 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 2.2250 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.6250 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.5120 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 2.7740 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 0.2390 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -0.1180 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.3490 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -0.2040 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 -0.4920 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 0.0710 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -0.0080 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.4410 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.6550 -3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.5240 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.8030 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -0.0280 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.7620 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -1.8120 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.6890 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.1470 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.7040 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 0.0120 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3110 0.8710 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.9820 0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0590 -1.0220 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -2.0230 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.7270 -0.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9160 -0.5460 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.3510 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1870 1.0610 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.0370 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.7300 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.8520 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 1.2750 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.4600 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 0.8680 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 2.5040 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 1.3130 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 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 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > 51-34-3 > -0.48 $$$$ O=COCCC Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.5440 -0.8090 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.3120 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.9570 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.9710 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.2580 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.0090 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -0.3120 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -0.6550 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.1170 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.4640 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.0760 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 0.9240 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.6050 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.4540 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 110-74-7 > -0.49 $$$$ NCCC(C(NC2CC(C(C(C2OC3OC(C(C(C3O)N)O)CO)O)OC1OC(C(C(C1O)O)O)CN)N)=O)O Tingjun 3D 83 85 0 0 1 0 0 0 0 0 1 V2000 -0.1310 5.4760 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 6.0630 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.1230 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 4.6670 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 3.8950 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 5.2940 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 4.0280 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 3.2220 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 4.7660 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 3.5230 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8680 4.4270 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 2.8520 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.9780 0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.9040 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.8450 0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6910 1.2770 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.0030 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.6290 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.7230 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.6970 1.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0090 -0.2890 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.5440 -0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5550 0.4960 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -0.9360 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3590 -0.7340 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.1090 -0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 0.5020 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.9800 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -0.2650 -0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2900 0.7900 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -0.7480 0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -2.0840 0.6490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1320 -2.7740 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 -2.4400 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1060 -2.9260 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -1.1810 -1.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3670 -1.4730 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -0.3830 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1690 -0.8970 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 0.9060 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.3940 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 -0.3960 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 0.4670 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2600 -0.9280 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -3.3840 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -4.2300 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 -2.1960 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 -1.4030 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -3.1670 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.0670 2.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 -1.7400 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.3550 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -2.5130 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -1.2500 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.3610 -1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9880 0.1110 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.0860 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -1.9030 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -2.8500 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -1.2810 0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5810 -1.7130 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 0.2360 0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1290 0.6030 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.7150 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2520 1.0050 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 1.9240 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 2.0270 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 0.8680 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 0.3910 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 -1.5590 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -2.2240 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -2.2250 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -2.7290 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 -1.2980 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -3.0650 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -3.9690 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -3.2740 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.1080 1.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -2.5930 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.2040 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.0920 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 2.8030 -1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.9520 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 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 82 1 0 0 0 0 12 13 1 0 0 0 0 12 81 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 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 78 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 45 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 46 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 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 64 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 72 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 70 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 68 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 72 75 1 0 0 0 0 75 77 1 0 0 0 0 75 76 1 0 0 0 0 78 80 1 0 0 0 0 78 79 1 0 0 0 0 82 83 1 0 0 0 0 M END > 37517-28-5 > -0.5 $$$$ OCCC(C)(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.5520 -0.6240 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.8620 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.6710 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.9230 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 1.3820 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.7680 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 1.8280 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.4700 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -0.0530 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.2950 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.3750 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -0.1860 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -0.0370 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.3060 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 0.0960 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.2620 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.3690 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.5670 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.8540 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.9040 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.1330 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 624-95-3 > -0.5 $$$$ n1c(c[nH]c1)CC(N)C(O)=O Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 1.8490 1.3120 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 0.1570 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.8250 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.8510 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.2450 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.6800 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 1.0360 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.7130 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.0920 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.6200 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.0610 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.3120 -0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9050 -0.2900 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -1.6800 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -1.8600 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -2.3640 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.6480 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.9300 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 2.4290 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 0.3500 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 M END > 71-00-1 > -0.53 $$$$ CCCC(O)C(CC)CO Tingjun 3D 28 27 0 0 1 0 0 0 0 0 1 V2000 -2.9120 -0.1090 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -0.3780 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.5170 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 0.9830 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.6630 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7550 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.3230 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -0.2080 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.6220 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.8820 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -0.6320 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1300 -0.2920 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -2.0670 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -2.4040 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.0920 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5420 -0.4990 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.4470 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 1.7360 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 1.7880 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.2140 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 1.9020 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2840 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 2.0870 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.6560 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.2790 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.3800 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -2.0800 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -2.3670 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 94-96-2 > -0.54 $$$$ OC(C(N)CCC(N)=O)=O Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 3.1270 0.7610 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -0.2270 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.1390 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.0890 -0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 0.0280 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.2300 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.7240 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.9300 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.3210 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.3360 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.2690 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6810 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.4350 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.6940 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 0.7010 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.5080 -0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.2840 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.5090 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.7160 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 2.2730 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 56-85-9 > -0.55 $$$$ CC1CO1 Tingjun 3D 10 10 0 0 1 0 0 0 0 0 1 V2000 1.2070 0.2020 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.6490 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.1560 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.1200 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.1750 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0050 0.1810 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.4260 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.9130 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -0.8380 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.9930 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 75-56-9 > -0.59 $$$$ O=C1CCCCC1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.7760 0.0110 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.0100 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.2180 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 2.1110 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.1830 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 1.2520 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.3140 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.1560 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.0100 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -0.2350 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.2380 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.2090 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.1270 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -1.1590 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.2660 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -1.3580 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.1300 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 108-94-1 > -0.6 $$$$ CC(OCC(OC(C)=O)COC(C)=O)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -1.6460 2.7030 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.7180 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.7140 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 3.3940 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 3.1610 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 2.2940 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0060 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.8590 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 1.0190 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.0930 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.2430 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.1720 -0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.6270 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -1.2340 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.6670 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -2.2740 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.2140 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -0.5950 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.4540 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -2.2060 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -1.8420 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.3220 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.2510 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.8140 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -2.8350 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.8650 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.1770 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -0.7500 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 4.2780 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 102-76-1 > -0.6 $$$$ CC(C)(C)C(O)C Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 1.2490 -1.2390 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.2090 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -1.1710 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.2220 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.0930 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -0.2380 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.1870 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.2150 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.5720 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.2390 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 1.2500 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.4070 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.0940 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.1630 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0950 -0.1800 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -1.3650 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -2.1130 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.9920 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.0380 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 1.9580 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 0.8480 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 464-07-3 > -0.62 $$$$ Tingjun 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 0.8870 -1.9340 -1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -0.8910 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.2970 0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -0.5500 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -1.8020 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.6090 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -2.0600 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -3.0370 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -1.0690 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -1.2700 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.1820 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 0.9590 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 0.4400 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.4360 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.9130 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 0.9950 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 0.8070 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 0.2670 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 1.9960 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 1.0650 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 2.3260 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.1910 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 2.2870 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.5080 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.0400 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.2160 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -0.1130 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 0.7050 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -1.0420 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 0.0650 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -1.1950 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.0630 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.0620 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.2200 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 13 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 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 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 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > 58-15-1 > -0.63 $$$$ C(Cl)(Cl) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.7780 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.7780 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.8530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.8530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > 75-09-2 > -0.63 $$$$ NC(OCCCC)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.9150 -0.6540 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.5200 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.5160 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.4850 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.3250 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -0.7950 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.8630 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -1.7400 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -0.6080 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -1.4600 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.6260 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.6990 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.7550 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.5600 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.8160 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -0.0490 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 1.7160 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 0.8890 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.5880 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 592-35-8 > -0.66 $$$$ CCOCCC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.3840 -0.2050 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.3330 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.9740 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.7250 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.7580 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.2400 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 1.5570 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.1560 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.8960 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.2610 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.7370 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.4630 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.3120 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.1850 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.7050 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 0.4640 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.9420 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.6030 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 628-32-0 > -0.66 $$$$ O=C(CC)OCC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.0060 1.8800 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.1250 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -0.2320 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.3860 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -0.2100 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -1.3680 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.1420 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -1.5720 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -2.2890 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 1.4980 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.6950 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.3200 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.1790 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.2880 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.1720 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.3390 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -0.2610 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 105-37-3 > -0.66 $$$$ Oc1cccc(C)c1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.7680 0.9990 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.9480 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.2940 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -1.0930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.5850 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.8440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -2.9290 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -1.2050 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -1.8060 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.1950 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 0.8800 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.2810 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 1.0380 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 1.8500 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9460 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 2.0310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 M END > 108-39-4 > -0.68 $$$$ O=CNc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.9960 0.0420 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.3410 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.4110 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.5210 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.4970 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 0.2190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 1.3040 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 2.3260 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 1.9430 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -0.2030 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.3660 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -1.2880 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -2.3000 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.0810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.9560 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 103-70-8 > -0.68 $$$$ Oc1ccc(Cl)cc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5460 -0.0910 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.8220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.2840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.2310 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.0870 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.1420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.0810 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 106-48-9 > -0.7 $$$$ Oc1cccc(Cl)c1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.0880 1.4090 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.5450 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.6250 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.7590 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.2140 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.5570 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -2.6400 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.9610 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.5860 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.4300 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.1550 0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.2350 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3170 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 108-43-0 > -0.7 $$$$ Oc1ccc(C)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 3.1920 0.0740 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8410 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.0410 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.1690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.1590 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.1040 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 0.0550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.0730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.9220 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.7390 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.4190 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.2610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 2.2110 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 1.2540 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 2.1880 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 106-44-5 > -0.7 $$$$ CC(C)C(O)CC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.2900 -0.3530 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.2430 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.2760 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.3890 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.0380 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.1790 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.5460 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 2.1010 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.8170 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.8970 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.8150 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 -0.7310 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -2.1900 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -2.5020 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.4950 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.4150 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -0.1270 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.5030 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 0.1180 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 0.6750 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.4690 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 565-67-3 > -0.7 $$$$ OCCOc1ccccc1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8260 -1.2110 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.7890 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.0260 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 0.4400 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.3130 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.9430 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.9080 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 1.1390 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.4010 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.1910 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.0990 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.8780 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.3890 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -2.3970 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -0.3800 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.6100 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 0.9220 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 1.7060 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 1.2140 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.2310 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 122-99-6 > -0.71 $$$$ CC(O)C(C)CC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.3760 0.3140 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.6640 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.4350 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 1.0790 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 0.4980 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1380 0.3290 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.8670 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.1160 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.4390 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1320 -0.2990 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -1.9070 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -2.1020 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -2.5770 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.1930 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.1560 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.0570 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0690 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.9600 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.7620 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 1.0270 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 1.9380 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 565-60-6 > -0.72 $$$$ CC(OCCC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.1010 -0.9290 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.9450 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.2020 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.6520 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.4560 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 0.6610 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.3190 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -0.1090 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -1.3320 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.2260 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.9770 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -0.4480 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.1510 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.4320 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.1590 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.9160 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.3650 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 109-60-4 > -0.72 $$$$ CC(C)(O)C(C)(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.5510 1.1680 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 2.1600 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 1.1230 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.1050 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.0520 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.2860 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -1.5230 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.2580 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.1210 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.3100 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.4850 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.0530 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.2840 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.2890 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.2570 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.4310 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.9770 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.7590 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -0.9750 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.9980 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.4330 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.7490 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 2.2150 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.4110 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 594-83-2 > -0.72 $$$$ Nc(cccc1)c1O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.9000 -1.1420 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.7280 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -2.1440 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.5080 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -1.2410 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.3250 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.5880 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -1.1690 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 0.8050 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.3080 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.5520 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.6360 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 0.8890 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 1.6380 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 1.0150 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 95-55-6 > -0.72 $$$$ Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -3.6120 -1.2480 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.5000 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -0.3510 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.2820 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -0.8130 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.0200 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 1.2640 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 0.9880 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 2.0890 -0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.9950 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.3090 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 0.7970 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.2750 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.7410 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.9240 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.9010 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.6020 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 3.1060 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.6340 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.1630 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 3.4730 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 4.2170 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 3.5830 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 3.8110 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 4.8690 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 3.2260 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 3.5530 -3.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.7050 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 120-07-0 > -0.73 $$$$ O=C(C=C)OCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.6010 1.9250 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.0820 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.2520 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.8420 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.7200 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -0.1480 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.6950 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.3580 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.3700 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.9030 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.3630 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.2840 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.4730 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.0020 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.8050 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 140-88-5 > -0.74 $$$$ Oc1ccc(N(=O)=O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.0010 -0.0100 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.0730 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.0050 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -1.2210 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.1550 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -1.2250 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -2.1780 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.0040 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.0070 0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1560 -1.1060 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 1.0890 0.0410 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4350 1.2170 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 2.1700 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 1.2130 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 2.1480 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M END > 100-02-7 > -0.74 $$$$ O[NH]c1ccccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9850 -0.4280 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.8150 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.5700 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.4120 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.2550 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.2920 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 2.3260 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.0210 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.8390 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.2960 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -0.5100 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -1.3390 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.3690 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.0650 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.8940 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 100-65-2 > -0.74 $$$$ NC(CC(N)C(O)=O)=O Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 2.2590 -0.0200 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 0.2110 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.3460 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.2570 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.7240 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0150 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.6400 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.3230 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4600 0.5850 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.5490 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 2.2180 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.0020 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.1900 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -1.4570 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -1.6010 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 0.4640 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.1010 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 70-47-3 > -0.74 $$$$ N#CC(c1ccccc1)OC(C(C(O)C2O)O)OC2COC(C(C(O)C3O)O)OC3CO Tingjun 3D 59 61 0 0 1 0 0 0 0 0 1 V2000 -6.8610 -0.1200 -1.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 0.0710 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 0.3580 -0.9780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7690 0.4550 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 1.7050 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.8660 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 1.0190 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 3.1090 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.2100 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 4.2180 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 5.1810 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 4.0920 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 4.9610 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 2.8520 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 2.7930 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.7580 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -1.3190 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4660 -1.0700 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -2.8620 -0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9990 -3.2860 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -3.2990 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7910 -2.8720 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -4.7230 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -4.9740 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -2.8870 0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0390 -3.6600 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -2.8630 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -2.1850 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -3.4340 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -4.3240 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.7400 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.5590 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1310 -1.8050 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.7130 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.3480 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -0.7700 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -1.1930 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -0.3080 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7550 -0.1360 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.9120 -1.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9300 -0.4630 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -0.5770 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8110 -0.9250 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -1.2890 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -0.9360 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 0.9390 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7820 1.1900 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 1.3640 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0230 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -2.3160 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -2.6290 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.9370 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 1.7080 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6140 1.8930 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 3.0500 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 3.6570 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 2.9150 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 3.7760 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 3.2200 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 52 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 50 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 53 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 29883-15-6 > -0.77 $$$$ CCOCCOCC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 3.2270 -0.3440 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -1.2330 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.5850 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.1430 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.8520 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 1.0060 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.7520 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.7770 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.3780 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.2860 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.2780 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.5350 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -1.4580 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -0.6360 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.5660 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 0.8800 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 1.7320 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.2190 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.2570 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.6410 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 0.0830 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.0910 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 629-14-1 > -0.77 $$$$ c12ccccc1[nH]nn2 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 0.7340 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.5610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.8730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.0270 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -0.5760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -0.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1050 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 95-14-7 > -0.78 $$$$ Nc1ccc(O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5820 0.0730 -0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -0.7710 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.9170 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0660 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.2640 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.2170 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 1.2560 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 2.1910 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.0440 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.0770 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -0.8330 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.1610 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -2.1130 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.1420 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -2.0850 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 123-30-8 > -0.8 $$$$ O=C(NC1=O)N(C=C1)C Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0790 -2.1380 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.4130 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -2.3750 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.4510 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -0.7080 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.1440 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.1670 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 2.1820 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.9350 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 1.7270 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.4710 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.5100 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.4360 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.2970 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 615-77-0 > -0.8 $$$$ OC(CC)CCC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 0.4250 1.5450 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.2490 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.4430 -0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1210 0.8000 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.0080 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.8020 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.8540 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.4270 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.3380 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.3590 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -0.6030 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.6920 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.5340 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.0640 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.2740 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.1330 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 0.5130 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.1930 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -0.5420 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.3330 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.1510 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 623-37-0 > -0.8 $$$$ C=C(C)C(OC)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.7820 -0.7550 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.7060 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.1630 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.3320 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.9390 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 1.1860 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.7740 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.8620 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.2420 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -0.6430 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.4270 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.4870 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.2460 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.3710 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.4520 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 80-62-6 > -0.8 $$$$ CC(C)(C)COC(=O)N Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 1.3630 1.3430 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.6360 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 2.0570 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.4620 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.1040 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.2110 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.4700 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.2270 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.0380 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.0440 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -0.7920 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -0.9760 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.0880 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -0.5100 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -1.5540 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.4410 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.3880 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.1750 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.3680 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.7940 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.7670 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 0.5350 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 3124-46-7 > -0.8 $$$$ O=C(OCC)CC(OCC)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.5160 -1.1100 1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.1510 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.7380 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -0.1550 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -0.7940 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.0810 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 1.2230 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.1670 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 1.6930 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.8680 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -1.6910 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.3420 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -2.7810 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -1.3960 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.1310 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 0.9260 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 1.8590 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.8090 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 1.0090 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2100 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 1.8050 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 0.0630 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.2610 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 105-53-3 > -0.82 $$$$ c1ccco1 Tingjun 3D 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.5740 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.0450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 110-00-9 > -0.82 $$$$ CCCC(OC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.1640 0.4490 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.1600 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.0140 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.1000 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -1.0440 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.2810 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.1590 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.5830 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.7390 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.1100 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.6120 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.7430 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.9380 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.8800 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -1.4450 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.2890 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 623-42-7 > -0.82 $$$$ C=CCS(SCC=C)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 3.5350 0.1860 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -0.8210 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 1.0080 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.4120 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 1.4400 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.6710 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.3030 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.4790 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.4210 0.6760 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 0.2200 1.4580 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 1.0320 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 2.0650 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.0990 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.4400 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 0.7360 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.3900 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -0.7480 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -0.7500 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.0550 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 539-86-6 > -0.83 $$$$ C=CC(CCC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.3710 0.9010 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.6150 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 1.2680 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -0.3680 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.0330 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -1.0020 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.2010 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.8980 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 0.4530 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.6120 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 1.2800 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.2480 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.2590 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9170 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.3690 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -0.8800 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -2.1890 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1629-60-3 > -0.83 $$$$ O=C(O)c1cnccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.6400 1.2580 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.3100 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -0.7450 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -1.3620 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 0.2390 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 1.4050 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 2.3590 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 1.4530 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 0.2890 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 0.3540 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.9210 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.8220 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -0.9420 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.8730 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 59-67-6 > -0.84 $$$$ CCCCC=O Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.8050 -0.4640 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.2910 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.4700 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -0.4490 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -0.6780 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.5640 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.9160 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.5210 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.3070 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.3940 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.8910 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8380 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.0300 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -0.1090 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.1420 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -1.1210 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 110-62-3 > -0.85 $$$$ CN(N=O)C(N)=O Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.9170 -0.9580 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.6450 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.2410 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.0770 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.4350 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3290 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 1.1250 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.8520 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.1370 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.9150 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.2210 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 2.0120 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 684-93-5 > -0.85 $$$$ CCOC=C Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.5870 -0.4050 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.8830 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.1860 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.1440 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.5340 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.0220 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 1.2970 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 1.2290 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.6250 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 1.2810 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.5550 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.2280 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.8760 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109-92-2 > -0.85 $$$$ Cc1cc(N)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.3600 0.9010 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 0.3950 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 0.9330 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.9280 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.1790 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 0.8920 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 1.9780 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 0.2300 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 0.9560 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.8990 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.4550 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.1660 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.7030 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -1.8890 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -2.9740 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -1.2190 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -1.7930 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-44-1 > -0.85 $$$$ CCC(O)(CC)CC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.7910 -1.6530 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -1.5710 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0100 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.6810 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -1.3250 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.1920 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.2790 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -0.0540 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -0.0890 -1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.7040 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.1030 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.7180 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.0110 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.0360 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.8800 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.8950 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -0.0710 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.2820 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 2.0970 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.2950 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.6560 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 1.5100 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7150 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.0850 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 597-49-9 > -0.85 $$$$ OC(C(C(C(CO)O2)O)O)C2Oc1ccccc1CO Tingjun 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -0.7890 -2.8570 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -3.6710 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.8380 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1630 -2.2480 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -1.4610 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 -2.2710 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.1860 0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2280 -0.3840 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.9710 -0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7210 1.3860 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 2.0950 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.7540 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.9520 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 2.5130 1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 3.1960 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.5770 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 0.1650 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 0.9850 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.2550 -1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.8440 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -0.6420 -0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0180 -0.5080 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.9170 -1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.7830 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -1.8900 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -2.8280 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -1.7690 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.6190 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.5470 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -0.4360 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.5440 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.4860 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.4430 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.6260 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 1.3000 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 2.1780 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 2.5160 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 3.2670 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 9 10 1 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 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 138-52-3 > -0.85 $$$$ O=Cc1c(O)cccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.1510 -0.2070 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.9190 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.0130 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.4340 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.9200 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.8950 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 2.7710 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 1.3070 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.3540 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.3370 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 0.6360 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -1.0150 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.7670 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.4030 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.4640 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 90-02-8 > -0.86 $$$$ Clc1nc(ncnc2)c2nc1 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -3.8150 0.9740 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.3320 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.2430 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 0.7820 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.6670 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.1770 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.8970 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.1200 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.9830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.0340 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -0.6170 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -1.5320 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.7570 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1125-84-4 > -0.87 $$$$ CC(CC1)CCC1O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -1.8460 0.2380 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.1740 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 0.3610 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.5410 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.1330 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.2830 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.4550 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -2.0750 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -2.0380 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.2780 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.2200 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -2.1690 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.0070 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.9360 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 0.7610 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 1.2490 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.9550 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.7580 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -0.0280 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.1270 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.0600 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.8500 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 589-91-3 > -0.88 $$$$ CC(C(C(C)=O)CCC)=O Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.5130 2.1250 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 3.1660 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 1.7530 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 2.0750 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.2970 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.2100 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -0.4100 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.8420 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.3530 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.3330 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -1.0340 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.6440 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.7540 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -0.8810 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.9710 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.6560 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -0.4750 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.9860 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.5980 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -0.8290 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.8790 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.6630 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -0.2070 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.8260 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1540-35-8 > -0.88 $$$$ ClCBr Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 1.4450 -0.9010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.7900 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.7910 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.8470 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 74-97-5 > -0.89 $$$$ OC(Cc1ccccc1)=O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.3450 0.4260 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.1920 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.0810 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -0.6550 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -0.4890 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.7240 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.2520 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -1.2200 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -2.2660 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.8580 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.6160 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.4720 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 0.7530 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4420 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 2.4780 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.0830 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 1.8550 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 0.2960 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 103-82-2 > -0.89 $$$$ CC(NC(N)=O)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.3820 0.8120 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.9710 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.4480 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 1.0920 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.6420 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.9660 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.9740 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.6300 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.6960 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.2620 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.9180 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -1.4680 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -1.5200 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 591-07-1 > -0.9 $$$$ COc1nc(ncnc2)c2nc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.0670 -1.1940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.6620 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -1.7160 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.2780 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 0.1980 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.4170 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -0.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -0.3680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -1.4030 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -1.1120 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -1.9470 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 0.1180 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.1350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.1300 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.9800 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 2.0390 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 1.7300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 2.5630 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 204443-27-6 > -0.91 $$$$ CC(c1ccccc1)O Tingjun 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 2.3760 -0.9900 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.8060 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.2540 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -1.8520 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.2570 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7790 0.4820 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.1770 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.3600 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 2.3190 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 1.3280 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 2.2510 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 0.1120 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 0.0840 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -1.0730 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0250 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.0420 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.9890 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.3340 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 1.3270 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 98-85-1 > -0.92 $$$$ CC(C)(O)CC(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.6150 -0.3100 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.0880 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 0.3780 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -1.3310 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.1960 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 1.2260 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 1.9930 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.4370 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.3440 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0520 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.9490 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.7220 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.5600 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.8150 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.2110 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -0.3310 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 1.2560 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.4740 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.5180 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 1.9210 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.0760 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.1230 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.7440 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.0380 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 625-06-9 > -0.92 $$$$ O=C(CCC(OCC)=O)OCC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 2.8530 -2.2230 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -1.2240 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -1.3450 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -0.4170 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -2.0550 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -1.8990 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -2.4100 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -2.6600 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -0.7970 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.0600 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -0.4040 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.4660 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -1.3620 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 0.6850 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.6570 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.4730 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.7730 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -0.5220 2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0220 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.2330 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 1.3530 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.2090 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 2.3930 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.2690 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.4350 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.3430 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 123-25-1 > -0.96 $$$$ CC=CCC#N Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.5250 0.9950 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.7290 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.7640 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 1.4430 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -0.2070 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.5480 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -0.8790 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.7270 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.6190 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -1.5770 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.0270 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.0600 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 0.5940 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 16529-66-1 > -0.96 $$$$ NC(c1ccccc1)=O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.5250 0.1050 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0980 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 0.0530 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -0.0110 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.0070 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -1.2230 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -2.1640 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.2220 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -2.1610 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -0.0130 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -0.0160 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 1.1970 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.1340 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.2050 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 2.1470 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.1220 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55-21-0 > -0.96 $$$$ Oc1ccc(C=O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9980 -0.2880 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.2370 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.1510 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -1.0850 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.9520 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 0.2070 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.3940 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 1.4310 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.5620 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.3230 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 2.3330 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.1390 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 1.9940 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 123-08-0 > -0.96 $$$$ O=C(N(C)c2c1n(C)cn2)N(C)C1=O Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 3.1400 -0.5160 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -0.3020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.3570 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -2.7400 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -3.3650 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -2.8300 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -3.1000 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.0650 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.2210 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.1080 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 1.1930 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 1.7370 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.8450 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 0.7780 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -1.2340 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -1.6150 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.9710 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.0150 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.1170 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 2.9870 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 2.3930 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 1.8290 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.3600 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 2.5100 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 M END > 58-08-2 > -0.97 $$$$ CC(Nc1ccc(N)cc1)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.7980 -1.2470 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -1.4680 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.3850 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.9420 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 0.1700 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.9310 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.9100 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.5900 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.6210 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 2.6440 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 1.3460 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 2.1670 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 0.0410 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -0.2100 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 0.4560 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1700 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.9650 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.9680 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.6960 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -1.5060 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 0.6810 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 122-80-5 > -0.98 $$$$ O=C(C=C1)C=CC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.6510 -0.0030 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.0000 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.2540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.1760 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.2520 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.1710 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.2510 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.1690 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -1.2530 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -2.1750 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 0.0000 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.0020 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > 106-51-4 > -0.99 $$$$ CCCCOC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.1930 -0.6990 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -1.2370 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.1110 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -1.3980 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.1620 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.9890 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.2470 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.9400 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.3430 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7680 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.4820 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.3020 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.2030 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -0.6630 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.3570 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 0.4470 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.2540 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.0830 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 628-28-4 > -0.99 $$$$ CI Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.1910 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.4570 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 1.0200 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.5610 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.0010 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 M END > 74-88-4 > -1 $$$$ CCC(C)(O)CCC Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 0.8630 2.0650 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 2.9120 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.0270 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.2910 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.7880 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.8100 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.8270 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.5660 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7280 -0.7770 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.0020 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -0.8020 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.7430 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.5500 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.4310 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.8850 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.9420 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.8410 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.0770 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.4830 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.9630 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.1430 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.1660 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.2230 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.4970 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 597-96-6 > -1 $$$$ O=COCC(C)C Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.7560 0.9340 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.2130 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -0.9780 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -0.7650 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.1090 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.2960 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.1060 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.1830 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.5810 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.2010 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -1.6750 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -1.1430 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.8600 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.1210 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.1160 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 1.2360 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.7420 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 542-55-2 > -1.01 $$$$ O=C(Nc(cc1)ccc1O)C Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.3060 -1.5280 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -0.3050 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.5660 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.5590 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 0.2230 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.0930 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.9430 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.3560 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.3860 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.2780 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 2.3110 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.0190 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.8370 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.2960 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -0.5190 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -1.4780 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.4020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.1720 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 1.4880 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 0.0500 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 103-90-2 > -1.03 $$$$ c12ccccc1NCC2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0480 0.6080 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.3100 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 2.3950 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5820 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.1040 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.8200 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -1.3750 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.5050 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.5900 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.7720 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3100 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.7440 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.1330 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -0.1810 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -0.1360 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1360 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.5020 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.9290 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 496-15-1 > -1.04 $$$$ O=C(NC=C1F)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5940 -0.5380 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.2850 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 1.0010 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.7410 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.3070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 2.3580 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 0.3460 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.6080 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.2680 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -2.2240 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -1.0620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -1.9820 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 51-21-8 > -1.07 $$$$ CC(C)(O)CCCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 2.0590 1.0470 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 0.7130 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3900 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 1.9050 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.0730 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.2750 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.9980 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.7450 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -2.0470 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.5030 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -1.2020 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 0.4210 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.4060 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 1.1270 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 1.1330 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 1.6640 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 1.9160 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.2630 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.9200 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.1990 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.8060 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.3680 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -1.3040 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -1.5740 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 625-23-0 > -1.08 $$$$ Brc1ccc(O)cc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 3.4750 -0.0870 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.0750 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -1.2840 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -2.2320 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -1.2730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -2.2060 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.0580 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -0.0910 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 0.8220 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 1.1540 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.1040 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 1.1430 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 2.0840 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 106-41-2 > -1.09 $$$$ CCBr Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6530 -0.4610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 0.0330 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.1070 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.1000 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 0.5660 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 1.1960 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 1.1960 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.3220 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 74-96-4 > -1.09 $$$$ CC(C)OC(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -1.5850 0.9020 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.3050 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.3310 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 1.7330 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.0570 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.6930 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.9540 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -0.4570 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.6250 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.5880 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7010 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.0470 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 0.6730 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.9050 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 0.3150 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.3450 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.7290 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.9740 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -1.5900 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.4850 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.6610 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 108-20-3 > -1.1 $$$$ O=C(O)COc1ccccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -4.4290 0.7120 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 0.0270 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.3320 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -1.6740 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.5870 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 1.1470 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 1.2150 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.5280 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.2180 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -1.3260 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -2.3290 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.1540 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -2.0220 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 0.1280 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 0.2600 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.2390 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 2.2370 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.0710 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.9600 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 122-59-8 > -1.1 $$$$ COc2ncc1nccnc1n2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.4610 0.4450 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -0.5850 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.9000 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 1.0330 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.4710 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.0430 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.2790 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.6460 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -2.7160 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.7720 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -1.2000 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.2350 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.5660 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.1050 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 1.8850 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5260 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.5940 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 0.9960 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 102170-44-5 > -1.11 $$$$ COc2c1nccnc1ncn2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0520 1.7250 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.1180 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 1.4610 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 2.5160 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.6020 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.3840 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.1110 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.1410 0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 1.2260 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 2.2200 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.1040 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 0.1660 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -1.1360 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.2660 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.5040 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.6250 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -3.6300 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.6230 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > 30564-38-6 > -1.11 $$$$ NCCc1ccc(O)cc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.7490 0.0450 -1.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.5130 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 0.7450 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.4830 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -0.5140 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -1.5220 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.3490 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 1.4050 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 0.0470 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.1970 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.3230 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3210 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 1.1840 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 2.0560 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.0840 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.2200 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -0.9010 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.2180 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -2.2070 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.0720 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9630 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 20 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 51-67-2 > -1.12 $$$$ OC(C(CC(C)CC1C)C1=O)CC(CC2=O)CC(N2)=O Tingjun 3D 43 44 0 0 1 0 0 0 0 0 1 V2000 -0.0810 -2.8410 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.9290 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.4490 0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7860 -1.3880 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.8550 1.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6240 -1.4550 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.6100 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.8190 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 0.7440 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.6300 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5390 1.5410 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.0590 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 3.2390 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 3.7860 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 3.2560 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 1.3910 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.6220 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 2.1030 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.0230 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8640 -0.0770 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -0.3450 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 0.3930 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.3310 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.3530 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -1.0550 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.0810 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -0.7480 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.2920 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.7280 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -1.3890 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -2.3890 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.5380 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -2.1090 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -2.0870 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -0.1930 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.0750 2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.5700 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.3650 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -1.1260 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 0.7480 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.7150 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 1.6180 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 1.7840 -1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 15 1 0 0 0 0 12 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 25 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 41 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 43 2 0 0 0 0 41 42 1 0 0 0 0 M END > 66-81-9 > -1.13 $$$$ CC(C)CCCO Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.4750 1.1430 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.8720 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 1.5380 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 1.0770 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.2280 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.5590 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -1.2470 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -1.3020 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.9840 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -2.2490 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.1860 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.2050 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.1620 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.7000 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 0.6210 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.7510 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3190 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 0.9510 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 0.4610 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.0320 -0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.6050 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 626-89-1 > -1.14 $$$$ NC1=NC(NC=C1)=O Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9240 -1.2770 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.8400 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -2.2580 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.5980 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.2990 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -0.6580 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 0.7150 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.1520 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.4710 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.5480 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.8820 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.4240 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -1.2620 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 71-30-7 > -1.14 $$$$ c12c(cccc2)nco1 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5750 0.6770 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.7080 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.4370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -2.5210 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -1.2740 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.6720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 1.1930 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 1.4160 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 2.5000 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -1.1170 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.0180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 0.1590 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 1.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 273-53-0 > -1.16 $$$$ S(=O)(CCCl)CCCl Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.2560 -0.8430 -0.5800 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.9450 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.9720 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.5410 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.0470 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.4170 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.8020 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.6970 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.3600 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.7190 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 0.7120 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.5110 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 1.0020 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.0710 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 0.7210 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 0.1680 0.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 5819-08-9 > -1.16 $$$$ CCC(CO)CC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.7930 -1.5400 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -2.4110 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.8350 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -1.8750 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.9230 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.5740 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -1.7260 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.2220 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -0.1880 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 1.3740 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 2.1530 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.0420 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 1.9820 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 1.3370 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 0.7800 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.6550 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.1320 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.2160 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -0.6060 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 0.2720 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.0550 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 97-95-0 > -1.17 $$$$ ClC(Cl)(Cl) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6740 -1.5420 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0000 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0010 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.1880 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 1.3540 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > 67-66-3 > -1.17 $$$$ Oc1ccc(C)cc1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.6640 -1.1080 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -2.0760 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.7840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -2.8330 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.4360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -2.2230 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.0900 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.2880 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -0.5380 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 0.5570 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 1.1390 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 0.9080 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.9530 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.5750 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 1.6520 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.6490 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.5260 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 1.6190 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 105-67-9 > -1.19 $$$$ O=C(c1ccccc1) Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.1290 -0.4630 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 0.4340 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.4950 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.1580 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.9900 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.4090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.4320 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -0.3450 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -0.5430 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.9710 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.7950 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.2280 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 2.2580 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 100-52-7 > -1.19 $$$$ OCc1ccc(C)cc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.4110 -0.7130 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.8050 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 0.4950 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.0270 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.1100 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 0.2460 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.3400 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.3550 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 1.1500 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 2.0180 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -0.1420 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -0.3650 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 0.5580 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.7310 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -1.0970 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -1.2360 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.2470 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.0460 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.9170 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 589-18-4 > -1.2 $$$$ O=C(OC)C(C2C(OC)=O)C1CC2C=C1 Tingjun 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 2.7710 -0.0220 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 0.2320 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 0.9970 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.4830 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.6490 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 2.0260 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 2.1720 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.2710 0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1030 0.1620 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.0040 -0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0030 0.4310 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 0.9360 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.8770 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 2.7810 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 3.6740 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 2.3330 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 3.0700 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.8790 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -1.8180 0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3100 -2.2980 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -2.2110 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.8620 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -3.2930 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.4220 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4960 -1.5390 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -1.9950 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.1330 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -2.2350 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -2.6090 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 5826-73-3 > -1.2 $$$$ O=C(C=C)OCC(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.5080 1.6550 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.8290 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.5610 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -1.1210 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -1.1070 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -0.5550 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -2.1250 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1610 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 0.2530 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 0.7090 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.6960 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.0450 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.3600 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 1.3680 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.8120 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.2130 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 2.0950 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -0.9590 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.5990 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.9220 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -1.1370 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 106-63-8 > -1.21 $$$$ CC(C)(NCC(c1cc(CO)c(O)cc1)O)C Tingjun 3D 38 38 0 0 1 0 0 0 0 0 1 V2000 2.7020 -2.2400 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.4080 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -2.7620 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -2.7280 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.7400 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.1180 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -0.6500 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.1580 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.9300 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.1650 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.5410 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.3050 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.7380 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.7310 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.7330 -1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0040 1.4100 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.1840 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.3510 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.1270 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -0.2340 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -1.1300 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -1.9520 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -0.5440 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.7090 -2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -1.8290 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 0.0770 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -0.4820 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -0.2400 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.9320 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 1.1730 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 1.4840 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 2.1400 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 3.1510 -1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.3780 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.5800 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.0120 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.0890 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 0.4700 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 35 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 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 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 17 31 2 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 26 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 26 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 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 M END > 18559-94-9 > -1.22 $$$$ CC(C)C(O)C(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.5140 -0.8580 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.8900 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.8800 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.4420 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.0230 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.0940 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 1.4350 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.7030 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.6260 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 2.1240 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.5970 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.4940 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -1.9990 -0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -2.4490 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 0.0020 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.0290 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.4440 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.5830 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7320 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 2.1630 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.8520 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.9210 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.8660 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.4200 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 600-36-2 > -1.22 $$$$ O=C(O)C(N)Cc1c[nH]c2c1cccc2 Tingjun 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -3.2800 1.8450 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.8750 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 0.3970 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -0.3830 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.0180 0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5620 0.6460 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.0810 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.9490 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.2940 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.4840 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.3730 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.2680 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.7810 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -2.0150 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -3.0170 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -1.8160 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.5490 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.4760 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 0.2010 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 1.6050 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.1690 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 2.2790 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 3.3610 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.5830 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1310 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.1880 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -0.3480 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 73-22-3 > -1.23 $$$$ O=S(NC(C)=O)(c1ccc(N)cc1)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6730 -1.6180 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -1.5370 -0.1700 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.4120 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.7730 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.6420 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.3860 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 2.1210 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 1.9110 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.7360 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.0110 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.9070 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.3170 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.8820 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.8590 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 1.8160 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.2200 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 0.7780 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.7900 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 0.3820 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -1.0670 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.6440 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.6100 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.5730 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -2.7100 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 11 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 144-80-9 > -1.23 $$$$ CC(OCCCC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.7730 -0.7960 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.6900 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.3380 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.3520 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.5760 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.6370 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -0.5040 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.3260 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.4200 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -0.6700 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.5210 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -0.9140 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.5760 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.3680 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.4110 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.0040 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.1820 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 1.8350 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 1.3470 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.5940 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 123-86-4 > -1.24 $$$$ CCCCCCO Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.5210 -0.5120 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.8940 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.3740 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.0680 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 0.3420 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -0.2790 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.1000 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.0540 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 1.6860 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.7390 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 0.1420 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 0.7740 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.3670 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.9150 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.4790 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -1.6330 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.3540 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -1.1720 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 0.1720 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.5360 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.3650 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 111-27-3 > -1.24 $$$$ O=C(C(N1)=O)C(NC1=O)=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6430 0.0040 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.0020 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.2950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.1620 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.0180 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.3680 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.2940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.1640 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -2.0220 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.0020 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.0030 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -2.3650 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > 50-71-5 > -1.25 $$$$ CC(C)(C)C(C)(O)CC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 0.7940 -1.4210 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -2.1610 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.9320 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.1790 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.1660 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 0.6260 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.9410 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.0130 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 1.5160 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -0.6320 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.2790 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.2140 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.2090 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 0.7430 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7460 1.3300 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.5600 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 1.9920 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.9590 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 1.8700 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 2.4660 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.1150 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.9100 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.1760 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -1.0470 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -0.9100 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -1.1500 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.9930 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 7294-05-5 > -1.27 $$$$ CC(c1ccccc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5430 -0.8610 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.5300 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -1.3440 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.5860 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.3430 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.2720 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -0.9350 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.8620 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.9650 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.9070 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.2080 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 0.1780 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 1.4190 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 2.3370 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 1.4520 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 2.4010 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 1.3800 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 98-86-2 > -1.28 $$$$ CC(c1cc(N)ccc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.5980 -1.3180 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.3440 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -1.8960 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -1.7660 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.1080 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 0.4010 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -0.6100 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.6540 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.2990 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -2.2030 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0080 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.0540 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.3220 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0700 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 3.1110 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 1.7440 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.5430 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.0380 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 99-03-6 > -1.28 $$$$ CCCC(OCC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.7890 0.0460 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.6290 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.8070 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 0.5430 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -0.7390 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2050 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.5520 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 0.1250 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -0.4750 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 0.6140 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.2130 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8630 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -0.3230 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.5700 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.1870 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.0360 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 0.8110 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.9080 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.2390 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 2.3630 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 105-54-4 > -1.28 $$$$ CC(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0020 -0.7850 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.7900 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.3410 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -1.3350 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6300 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6130 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.5000 -0.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 1.5060 -0.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > 75-34-3 > -1.29 $$$$ CC(Nc1ccc(OC)cc1)=O Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 3.1040 -1.3420 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -1.9360 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.5000 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.6730 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.1160 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.9320 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.9080 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 0.6580 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.7130 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 2.6910 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.5150 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 2.3360 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 0.2640 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 0.0750 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -0.3830 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3370 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.3640 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.4850 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.7740 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.7300 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.5740 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -1.3900 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 0.6050 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 51-66-1 > -1.3 $$$$ c1(cccn2)c2cccc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0780 -0.5750 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.2610 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -2.3470 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.0550 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.8360 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 1.4360 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.5360 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.8410 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.5220 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 2.6090 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.8420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 1.3970 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.5500 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.0790 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.2590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.3460 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 91-22-5 > -1.3 $$$$ CCCCCC=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.2560 -0.2520 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -0.2010 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.2570 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.1130 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.8130 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.6390 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 1.7860 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 0.8950 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 1.7280 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 1.1670 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.3790 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -0.1650 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.1530 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.9510 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.8900 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.1830 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.0540 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.4210 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 0.9900 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 66-25-1 > -1.3 $$$$ BrCCCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8600 -1.2260 -0.1180 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.1900 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.1300 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.1230 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.0920 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 0.9950 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.0220 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -1.2830 0.1680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 107-04-0 > -1.32 $$$$ CC(Nc1ccccc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4290 0.4900 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.4300 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.7050 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.0950 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.2990 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.5170 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.5190 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 0.1180 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.1350 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.1830 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.8200 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.6140 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.5120 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -0.7570 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.5270 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -2.5670 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.2150 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.0380 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.5210 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 103-84-4 > -1.33 $$$$ CC(CCC(C)C)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.5960 -0.9520 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.5100 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.6640 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -1.5770 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 0.2830 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.0930 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.0650 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.5260 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.5530 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.6310 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.5840 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 0.1720 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 0.1410 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.6370 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.7300 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 2.0990 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 2.2240 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.5680 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.6160 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -0.1140 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -0.5530 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.4040 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 110-12-3 > -1.33 $$$$ CCc(cccc1)c1O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.6020 0.5450 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 0.1170 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.1890 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.1670 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.5710 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1940 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -1.1920 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -0.1650 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.1840 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.9870 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 2.5900 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.5590 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 0.8390 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.7840 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.5560 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.1370 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -2.4890 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -2.6280 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 90-00-6 > -1.36 $$$$ CCCCC(OC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.3830 -0.8560 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -1.1000 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.7690 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -0.5510 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2520 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -0.0970 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.0900 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 0.7670 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 1.6080 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 1.1860 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -0.2740 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.1840 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -0.9750 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -1.1070 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.5020 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 0.8490 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.1380 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 0.9240 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 1.5260 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.2930 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 624-24-8 > -1.36 $$$$ N=C(N)NN(=O)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.8300 -0.7720 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -1.7710 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.1050 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.2300 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 1.5730 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 1.8000 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.6850 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -1.6920 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.0210 -0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6500 1.1980 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7530 -0.1140 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M END > 556-88-7 > -1.37 $$$$ Clc1cc(N)ccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.1480 -1.0970 -0.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -0.3270 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -1.1040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -2.1870 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -0.4920 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -1.2570 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -2.2170 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.8000 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 0.9040 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.4000 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 1.6810 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 2.7630 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.0640 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 1.6690 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108-42-9 > -1.37 $$$$ OCCCc1ccccc1 Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7610 -0.7770 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -1.0300 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.4710 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1670 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 0.8670 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.3210 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.2810 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.4080 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.1270 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.1310 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.5250 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.1170 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -1.3140 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -2.2660 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -1.3030 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -2.2340 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.0970 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.0920 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 1.1010 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.0400 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.0910 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.0320 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 122-97-4 > -1.38 $$$$ CC(O)CCC(C)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.1950 1.3010 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.6960 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.4180 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.9180 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.1670 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3410 -0.5470 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.9200 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.8150 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -0.4180 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.4990 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.1070 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.2760 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.0110 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.3590 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -0.0270 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.3390 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.5250 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.9540 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -1.7070 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.0750 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.7200 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.8000 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 0.5470 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.3970 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 627-59-8 > -1.38 $$$$ O=C(C(CC)(CC)C(N1)=O)NC1=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 0.0420 -1.6890 -1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.9760 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.1310 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.4490 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.3670 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.9150 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -1.4800 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.2920 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.0220 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -1.9250 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.6530 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.4030 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.1620 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.2670 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 0.5350 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 2.1130 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.6370 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.2810 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.9220 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 1.6900 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.4540 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -1.1730 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -1.9160 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -0.1900 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -0.2620 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 57-44-3 > -1.39 $$$$ Cc1cc(C)cc(O)c1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5670 -0.8560 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.4260 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -1.9370 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.6820 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.2320 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.0310 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -2.1140 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -0.4520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.3150 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.3180 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -1.4070 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -0.8890 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.9430 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.4190 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 3.1000 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 3.5130 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.1630 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.7860 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 108-68-9 > -1.4 $$$$ O=C(c(cc1)ccc1N)OCCN(CC)CC Tingjun 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 -0.9510 -3.0660 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.2470 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.3570 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.5390 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -2.4220 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.5330 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -0.6540 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.2420 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.0880 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.7590 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.6490 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.6650 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 1.7460 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 2.6030 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.6860 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.8980 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -2.1570 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -2.2820 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -3.1000 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -0.9840 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.2200 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.9030 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.3090 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 0.4040 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.3350 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -0.3860 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 0.3550 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.1330 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.5160 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.6170 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.4820 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.3820 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.3650 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.7620 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.9340 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 2.6660 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.9460 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 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 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > 59-46-1 > -1.4 $$$$ CC(Nc(cccc1)c1Cl)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.6220 -1.0620 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.4050 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -1.2430 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -1.6230 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.4120 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.9670 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 1.9800 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.4770 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.8750 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -1.6700 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.2640 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -2.3200 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -0.3080 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.6160 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 1.0430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 1.7900 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.4310 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.1290 -0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 1.1560 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 533-17-5 > -1.4 $$$$ CCCC(O)CCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.4280 1.1090 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 1.3400 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.8290 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 2.0230 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -0.0080 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.9100 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.2910 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -0.3030 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.0110 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 0.6220 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.9000 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.2610 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -2.1680 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -2.0080 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1340 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.6410 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -1.8470 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.1190 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.1830 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 0.5700 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 1.1640 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.7290 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 1.9750 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.6050 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 589-55-9 > -1.4 $$$$ O=C(O)CCc1ccccc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.7130 1.2630 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 0.2170 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.8830 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -1.6540 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 0.0160 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.9010 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.8290 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.1790 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.1630 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.5460 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.0310 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.1420 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.1440 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.9790 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -1.8450 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 0.2970 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 0.4280 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 1.4070 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 2.4040 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.2440 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 2.1240 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 501-52-0 > -1.41 $$$$ CC(CCCCC)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.9440 -0.5350 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.0070 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -1.2870 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.0740 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.5200 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0660 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.9480 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.3850 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.9360 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.2890 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.8220 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.4040 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.2170 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -0.1640 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.8180 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 1.0640 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 1.6910 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 0.6100 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -0.2970 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 1.4600 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 0.5300 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.7100 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 110-43-0 > -1.42 $$$$ c1(c2ncccc2)ccccn1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7400 0.0200 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 1.2040 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.2050 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 2.1860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.0540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 0.1130 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.1740 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.0970 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.2090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -2.1660 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 1.2180 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 2.1780 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.1700 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 2.0880 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -0.0630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -0.1300 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -1.2060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -2.1930 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.1920 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 366-18-7 > -1.42 $$$$ Cc(c(O)ccc1)c1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.1400 -2.0350 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -2.5000 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.3550 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.4270 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.5330 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 0.0750 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.6460 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -1.5570 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.4580 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.8970 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.2740 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 3.3540 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.7040 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 2.3610 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.3090 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.2410 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.5470 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.7000 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.9840 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 526-75-0 > -1.43 $$$$ CCCCNCCCC Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.7820 -0.7380 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -1.2730 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -1.4810 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.1160 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.1200 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.5140 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.8050 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.9520 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.6760 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.5520 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.1510 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.8420 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.4660 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -0.7400 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.4760 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -0.0850 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.8710 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 0.4230 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.8960 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 1.3370 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 1.7320 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.2760 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 1.0750 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -0.1570 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.7770 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -0.3910 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -1.0790 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.6730 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 111-92-2 > -1.44 $$$$ c1cccs1 Tingjun 2D 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.5690 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.0030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 110-02-1 > -1.45 $$$$ c1(ccnc2)c2cccc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.1880 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 1.3330 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 2.4170 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 0.5930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 1.0870 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.7560 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.4010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -2.4850 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -0.7650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -2.5610 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -0.7840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.3340 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.6090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.1380 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 2.4100 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 119-65-3 > -1.45 $$$$ O=C(O)c1cscc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3360 1.3950 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.3500 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -0.8330 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.5850 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 0.2810 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.4290 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 2.4510 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.1100 0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.5710 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -1.2490 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.8790 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.9010 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 88-13-1 > -1.47 $$$$ ClCCC Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.2310 -0.7340 -0.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 0.5910 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.6180 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.5260 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 0.4180 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.3220 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.3460 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.7900 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.3700 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4700 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.4580 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 540-54-5 > -1.47 $$$$ ClC(Cl)CCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6990 1.9990 -0.1320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.2920 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.2720 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -0.5340 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.4240 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.4890 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.3380 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.2230 0.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 79-00-5 > -1.48 $$$$ O=Cc1ccc(OC)cc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.9530 -0.7280 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 0.3030 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 1.2930 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.2870 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.9240 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -1.8660 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -0.9290 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.8850 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.2830 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.4080 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -0.8000 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -1.4650 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -0.5340 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.3040 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.4890 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 2.4290 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 1.4970 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 2.4480 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 17 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 123-11-5 > -1.49 $$$$ S(=O)(=O)(CCCl)CCCl Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0970 -0.5590 -0.8280 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.3970 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -1.8910 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -0.7800 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -1.2300 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.5200 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.4670 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.1840 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 1.0250 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.5770 -0.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 0.1570 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 1.1450 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.5000 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.2250 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.3470 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.6740 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.6320 -0.8290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 471-03-4 > -1.5 $$$$ O=C(O)CNC(N)=N Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 3.1970 0.0630 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.0560 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.5090 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.2150 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.8540 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.5200 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.9120 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.6610 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.5610 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 0.0580 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.2580 -0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.7380 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.8890 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -0.4120 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.2450 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > 352-97-6 > -1.51 $$$$ c1(cccc2)c2[nH]cc1 Tingjun 3D 16 17 0 0 0 0 0 0 0 0 1 V2000 0.3230 -0.7220 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.4240 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -2.5100 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.7080 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -1.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 0.6850 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.2210 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.4040 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 2.4900 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.6730 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 1.1010 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 2.0720 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.0300 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.1700 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.1130 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -2.1240 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 120-72-9 > -1.52 $$$$ OCC(C)(C)CCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.5690 2.2920 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 2.1880 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.1730 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.3680 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 1.1680 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.1820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.0550 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.7260 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2010 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -0.9950 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -1.1760 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.8340 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -1.3010 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.1650 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.8120 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.7760 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.0670 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -0.0280 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.6110 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.9210 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.1940 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -0.7200 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.5030 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.9900 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2370-12-9 > -1.52 $$$$ OC(c1ccccc1N)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5760 -1.3980 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -1.9640 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.3040 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.2590 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -1.4410 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -2.3970 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.3980 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -2.3110 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -0.1830 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -0.1450 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.9950 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 1.9390 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 0.9800 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 2.2090 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 2.9440 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.1280 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.6040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 118-92-3 > -1.52 $$$$ OC(C=C4)C2C5(C4C(N(C)CC5)C3)c1c3ccc(OC)c1O2 Tingjun 3D 43 47 0 0 1 0 0 0 0 0 1 V2000 2.1480 2.6680 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 3.4730 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.0210 0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6680 1.6410 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 3.0570 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 4.0820 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 2.6730 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 3.4030 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.0650 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1960 1.1080 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.0060 -0.8840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3810 1.1300 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9770 1.1150 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.2960 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5460 1.0260 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -0.4820 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -0.8490 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 0.0480 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -1.4150 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.4540 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.6520 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.4890 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -2.0110 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.3250 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -2.2780 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -1.0840 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.8210 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.2480 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.6780 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.8350 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -1.3850 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.9840 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.4440 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -1.8390 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -2.2540 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.9940 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -0.6740 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.0750 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.3860 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 1.1150 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 0.0780 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.4200 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 0.9300 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 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 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 30 31 1 0 0 0 0 30 42 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 42 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 M END > 76-57-3 > -1.52 $$$$ NCc1ccccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.6050 -0.4430 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.2940 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.1720 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.4130 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.4540 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.2680 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.1510 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.2250 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 2.2480 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.0010 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.8410 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.2990 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.4730 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.3760 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -2.3900 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -1.1520 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -2.0020 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 100-46-9 > -1.53 $$$$ c1(c2ccncc2)ccncc1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7360 -0.0040 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.0050 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -0.8720 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -1.5700 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.8360 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.4980 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -0.0010 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.8400 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 1.5010 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.8800 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.5770 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.8760 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.5830 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 0.8370 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.5070 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -0.0030 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.8450 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -1.5060 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.8860 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.5860 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 553-26-4 > -1.54 $$$$ Oc1cc(C)ccc1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.7620 -1.9060 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -2.7520 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.8830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -1.1710 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -2.1990 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.1260 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.4160 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -1.2420 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 0.4520 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.6780 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 1.1960 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 2.0220 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 1.4740 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.5110 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 0.4370 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 0.7550 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 1.7710 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.6830 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.0710 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 95-87-4 > -1.54 $$$$ OCCCC(C)(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.8180 -0.9590 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -0.6150 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 0.1590 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -0.2090 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 0.7430 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.0270 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.8580 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 1.4810 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.2980 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.9800 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.5670 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.1450 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.0490 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 1.8550 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.7550 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.4620 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -0.7280 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.0190 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.5810 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.0770 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.2360 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.0290 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.8280 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.7120 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3121-79-7 > -1.55 $$$$ OC(c1ccccc1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.6930 -0.6860 0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.0840 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.1010 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.0870 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -1.1000 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -2.0140 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -1.1020 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -2.0170 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.0730 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.0680 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 1.2590 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.1720 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 1.2700 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 2.1960 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.7770 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 65-85-0 > -1.55 $$$$ CN1CCCCC1C(Nc2c(C)cccc2C)=O Tingjun 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 2.5820 1.8820 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 2.0670 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 2.6710 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.9990 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.5570 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.5350 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.3490 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.4590 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7680 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.0910 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.6320 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -1.0130 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0980 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.9710 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.1150 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.0210 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.1340 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.4120 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8100 1.3500 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -0.6200 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.3620 0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.1950 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.1410 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -1.1840 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -2.5670 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -3.2380 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -3.0090 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -2.5250 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 -0.9310 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.7130 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 0.3190 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 0.5010 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 1.3420 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 2.3190 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 1.1430 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.3300 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.3750 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 3.2620 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.3050 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -1.6170 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 35 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 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 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 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > 96-88-8 > -1.55 $$$$ CSc1nc(ncnc2)c2nc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.2250 1.3680 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.6490 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 1.4830 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.0350 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.3570 0.2770 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.5920 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.4940 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.3060 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.3770 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 1.1530 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 2.0220 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.0420 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -1.0940 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -2.0640 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -1.0080 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -2.1050 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.8720 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.7540 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 204443-30-1 > -1.55 $$$$ Clc(cc(Cl)cc1)c1O Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.9340 -2.1780 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.9520 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.3150 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -2.3620 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.3140 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -0.7500 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.0360 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 1.8100 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.3940 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.4400 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 0.3980 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.8000 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -0.0070 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 120-83-2 > -1.55 $$$$ CCCCCC(O)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.8710 -0.6350 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -1.5320 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.8400 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.1740 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -0.2790 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -1.1020 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -0.1900 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 1.0360 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2720 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.8480 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.0660 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 2.0490 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 0.9970 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.0250 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.1620 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.0010 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.0820 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2870 -0.2530 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 1.1460 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.8290 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.1990 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -2.1760 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -1.2280 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -1.0350 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 543-49-7 > -1.55 $$$$ CCCCC(=O)CC(=O)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.4120 -0.2680 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -0.9760 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.6540 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.6850 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.1080 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.0670 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 0.1360 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 1.0000 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.1570 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 1.9390 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.7390 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 1.6610 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.4800 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.3520 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -0.9470 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.6680 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.5610 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.7180 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.1930 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 1.3320 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -0.3950 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -1.2980 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.3270 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6360 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 14090-87-0 > -1.56 $$$$ Oc1c(OC)cc(CC=C)cc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 3.6090 0.8870 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -0.0380 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.9100 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.2670 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.4120 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.4980 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.9030 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -3.2940 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -2.1920 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.2350 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.1460 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.9770 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.1100 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.6170 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 1.7680 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -0.1670 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -0.5910 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.7840 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.3980 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.7030 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 2.1410 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 3.0880 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 2.1120 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 3.0180 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 97-53-0 > -1.56 $$$$ CN2C(NC(N1)=C(C2=O)NC1=O)=O Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.8080 -0.9520 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -0.6620 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.5740 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -2.0430 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -0.3450 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.0600 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.6150 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 2.6240 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 0.8580 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.2550 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.2000 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -0.4720 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.1850 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -2.4100 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -0.9710 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -1.9500 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.1080 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.0640 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.7790 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 708-79-2 > -1.56 $$$$ Cc(cc(O)cc1)c1Cl Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.6850 -1.6000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -1.5850 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -1.5210 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.5790 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.4750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.7700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.8050 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 0.2650 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.0040 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.9590 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.5960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 2.3880 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.9030 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 2.9440 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.8750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 1.3190 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 59-50-7 > -1.57 $$$$ CNC(Oc1c(C2OCCO2)cccc1)=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -3.6620 -1.7740 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -0.9210 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -2.3550 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -2.4050 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.2990 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -1.6160 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.4030 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -0.0020 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.0150 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.7160 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.7060 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.4120 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -0.8670 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -1.7320 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.5970 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -2.7660 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.3460 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -0.4280 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -2.1340 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -1.0720 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.7980 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.6120 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 3.1160 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 3.9370 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 3.3860 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 4.4140 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.3350 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.5460 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.0400 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 21 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 6988-21-2 > -1.57 $$$$ CC(Nc(cc1)ccc1C=O)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 3.0120 -1.1610 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -1.4050 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.3730 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -1.7830 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.2940 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 0.9410 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.9390 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.5340 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.7740 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -1.6070 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.0490 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -2.0760 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.5670 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 2.6010 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 1.2970 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 2.1200 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.0100 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -0.2830 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -1.3330 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 0.6260 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.9350 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 122-85-0 > -1.58 $$$$ O=C(c1ccc(N)cc1)OC Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.2820 1.5820 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 0.4820 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 0.2800 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -0.9880 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.8820 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.1200 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -2.1140 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.0100 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -0.1220 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.9660 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 0.7160 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 1.2680 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 2.1490 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.4100 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 2.4020 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.7020 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.6040 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.1850 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -1.6160 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.0020 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 619-45-4 > -1.59 $$$$ C1(c2ccccc2)CO1 Tingjun 3D 17 18 0 0 1 0 0 0 0 0 1 V2000 -1.7510 -0.0020 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0420 0.1960 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.0800 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.0910 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 2.0620 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 1.0320 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.9500 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2010 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2490 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.3760 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -2.3390 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.3140 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -2.2370 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 0.5020 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 1.0560 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.7910 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -0.8820 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 96-09-3 > -1.6 $$$$ CC(Cl)CCl Tingjun 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.4670 1.2160 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 1.7840 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 1.2580 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.7330 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.2250 0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2730 -0.2240 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.0440 0.0630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -1.0290 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -2.0650 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.0410 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.3640 0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 78-87-5 > -1.6 $$$$ O=C(CC(C)=O)CC(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.8270 2.1430 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.2770 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 0.4760 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0210 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.1560 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -0.5570 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.0700 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.2980 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.8940 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.7240 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.7560 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.9610 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 1.7680 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.0020 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.4010 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.1850 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.4330 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.3610 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -1.3910 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.3080 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -0.7230 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.0260 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.7530 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -1.7000 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3002-23-1 > -1.6 $$$$ Cc1c(N(C(C(OC)=O)C)C(COC)=O)c(C)ccc1 Tingjun 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 -2.1410 0.7960 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.3290 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.5120 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.4650 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.3890 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -0.7640 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.0180 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.5240 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0940 -1.5490 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.6990 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.3210 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.4480 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 0.2040 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.4880 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.1450 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -1.1600 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 0.2390 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.2730 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.2470 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 1.2670 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 1.3250 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.7500 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 2.3330 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.8690 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 2.4870 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 3.8150 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 4.3540 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 4.3360 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 3.8010 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.1120 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.9370 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -2.3890 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.5700 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -2.7600 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -3.2000 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.7110 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -3.6150 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -2.3340 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -2.9400 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.1830 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -0.9110 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 40 1 0 0 0 0 5 6 2 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 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 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 M END > 57837-19-1 > -1.6 $$$$ FC(F)(F)c1c(C(O)=O)cccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.6800 -0.1070 -0.8570 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.7520 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 1.9960 -0.4350 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.6040 1.2090 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.5630 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.7060 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.9180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -2.8160 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -2.5050 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -2.0870 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.8390 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.8170 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.2940 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 0.1950 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 1.5580 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 2.4430 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 1.6930 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 2.6950 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 433-97-6 > -1.6 $$$$ OCC(C)CC(C)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.9810 -1.1580 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.8140 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -0.7690 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -0.3860 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -1.6700 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.2950 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0620 -0.1270 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.5030 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 1.9540 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.2720 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 1.2190 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.7630 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 1.5190 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.2800 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -0.3360 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.0350 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.1290 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.4700 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -1.8380 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -1.7110 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 0.2910 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.8390 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.4790 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.9870 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 6305-71-1 > -1.6 $$$$ O=C(Nc1ccccc1)N(C)C Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.0620 1.7220 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.5100 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -0.3750 0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.3090 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.0700 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.1070 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.0960 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.8850 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -1.6970 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 0.3700 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 0.5430 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.4010 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.3790 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 1.1820 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.0050 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.0880 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.8040 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.6430 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.2510 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.1920 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.3540 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -2.0680 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.1440 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -1.8100 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 101-42-8 > -1.6 $$$$ NS(=O)(c(cc1)ccc1NC(C)=O)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.6610 -1.3520 1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -2.2340 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.3060 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.0010 0.2070 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 0.9500 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.6320 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.1650 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.4840 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.4280 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.0270 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.5170 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.9050 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.7870 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 2.3540 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.1340 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.9330 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 1.6840 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -0.2250 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -1.5550 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.8450 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.5180 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -2.3120 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -0.1510 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.4820 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 24 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-61-9 > -1.61 $$$$ OC(C2OC(C)=O)CNC2Cc1ccc(OC)cc1 Tingjun 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -2.2460 2.1030 -1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 1.7230 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 1.4470 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8650 1.4640 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.0420 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9690 -0.4090 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -0.8120 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -1.4930 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.5450 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -2.0690 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -2.1110 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -0.5410 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -2.0500 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 2.1660 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 3.1500 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 2.2990 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.2960 1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 1.8370 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.3350 0.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2130 0.8620 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.9000 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -0.9920 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.8240 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.8290 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.3150 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.0030 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -0.2080 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 0.1660 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.5800 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -0.5390 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 0.6680 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.7050 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.6720 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.5560 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.0840 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.3810 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.2120 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.6010 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 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 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 37 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > 22862-76-6 > -1.61 $$$$ CNC(ON=C(C(C)(C)C)CSC)=O Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -2.7380 0.9130 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 0.9590 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 0.0150 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.8120 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 0.8720 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 1.0540 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 0.3080 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -0.0720 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.7850 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.2240 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.2760 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.5140 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.7760 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -2.5120 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -1.4440 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.6830 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -1.5150 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -2.7480 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.1470 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -2.2290 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -3.2680 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.2190 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.9700 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.1460 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 2.0430 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.6410 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 1.6620 -0.1640 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 2.7910 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 3.6470 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 3.1570 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.2710 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 0.0750 -1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 32 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 39196-18-4 > -1.62 $$$$ O=C(N(CC=C)CC=C)C(Cl)Cl Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.0540 1.6740 -1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 0.8690 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.1230 -0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.2780 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.6960 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.5830 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.2830 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 1.3330 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 2.1100 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 2.1450 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 2.7920 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.7980 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -0.8010 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -0.4440 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -2.1960 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.9210 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -2.6490 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -2.0060 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -3.6980 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.6580 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.3210 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.9130 1.5030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 0.7690 -0.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 M END > 37764-25-3 > -1.62 $$$$ ClCCCCl Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.0290 -1.1550 -0.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.1700 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.8400 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.4960 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6550 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.3120 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 1.3170 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.1570 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.5180 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -0.8110 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.1650 0.3770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 142-28-9 > -1.62 $$$$ CCCOCCC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.8230 -0.4890 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.8720 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.3490 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.1010 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.3590 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.2590 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.1660 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.9690 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.5850 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.6450 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.0110 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -0.9630 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -1.6290 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.5860 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.3780 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -1.2020 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 0.2080 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 0.5010 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.0590 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8640 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.3740 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 111-43-3 > -1.62 $$$$ O=Cc1cc(OCO2)c2cc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.8750 0.1020 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.6840 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -1.7740 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.2020 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -1.1350 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.2060 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.6290 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -1.3790 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -0.3400 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -0.4720 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.4480 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.9940 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.7170 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6580 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 2.7190 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.1840 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.8940 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 120-57-0 > -1.63 $$$$ c1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4770 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.3300 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 71-43-2 > -1.64 $$$$ C=C(Cl)Cl Tingjun 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0060 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 1.3230 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.3240 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -1.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.4360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 75-35-4 > -1.64 $$$$ O=S(c1ccccc1C2=O)(N2)=O Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.4250 -1.2370 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.7710 0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.5770 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.5900 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.6360 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.2200 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.9870 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.1370 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 0.4060 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.1440 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.1910 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.7690 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.6680 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.8790 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.8990 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 1.3070 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -1.3840 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 81-07-2 > -1.64 $$$$ CC2(CC1)CCC1C(O2)(C)C Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -2.3880 1.4520 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 0.9420 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 2.0670 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 2.1470 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.4580 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.4810 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 0.1010 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.0430 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -1.4510 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.4040 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -2.4820 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.3680 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.8990 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.2960 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.3700 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.3930 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -1.2960 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -1.1130 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -1.7570 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.3950 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.2170 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.8330 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.7920 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.8800 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 0.2170 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.7360 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6170 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 0.1190 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.7880 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 470-82-6 > -1.64 $$$$ O=C(N1)NC(C(CCCC)(CC)C1=O)=O Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 4.4220 1.2120 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.8400 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.4400 -0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 2.1440 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.2570 0.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -0.7490 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -0.9980 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -0.2780 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.4350 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3190 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.9120 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 1.5400 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 2.0520 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.3060 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.1260 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 2.0150 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.8100 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.0540 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.3570 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 -0.1200 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -0.9000 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.3130 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.0100 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.8160 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.1360 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -2.7400 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -2.8230 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -1.5020 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 0.7830 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.0850 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -2.1470 1.1680 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 29 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 31 2 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 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 22 24 1 0 0 0 0 22 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 30 2 0 0 0 0 M END > 77-28-1 > -1.64 $$$$ Clc1ccc(N)cc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.5550 0.0010 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.0010 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -1.2090 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -2.1540 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -1.2050 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -2.1520 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.0010 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.0000 0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.8390 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 0.8490 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 1.2020 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 2.1500 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.2060 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 2.1520 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 106-47-8 > -1.66 $$$$ CC(COC(N)=O)(CCC)COC(N)=O Tingjun 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 0.0610 0.1300 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.2650 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.7770 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 0.9670 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 0.0380 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.3170 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.4160 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -2.1520 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -1.5060 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -1.9450 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.2600 -1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -0.4250 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -1.3620 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -2.8200 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.2060 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.0760 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.1200 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 2.6430 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 3.2740 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 2.7190 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 3.2430 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 3.2190 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.2890 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.7160 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 0.0760 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.1210 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.9760 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.0250 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -2.1090 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -2.2420 -1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.6530 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -3.1090 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -2.9620 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 57-53-4 > -1.67 $$$$ CC(OC1CCCCC1)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 3.0570 -0.5540 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -0.6570 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.5410 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.1800 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.4290 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.6890 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.0710 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -0.4210 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 0.8630 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.7810 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 0.3830 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 1.2460 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.3350 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 0.9760 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5870 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 1.0750 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.7470 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.9070 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -1.3030 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.4190 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2690 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.8110 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -1.9730 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.9950 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 24 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 622-45-7 > -1.67 $$$$ O=N(=O)c1cc(C(O)=O)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.1770 1.1130 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.7730 -0.0020 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2120 0.9410 1.1080 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4020 0.0820 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.8100 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 1.8970 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.1130 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.7890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 2.1220 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.4830 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 0.2720 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -1.2890 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.8450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -1.9950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -3.0820 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -1.3130 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.8720 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > 121-92-6 > -1.68 $$$$ BrCCBr Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8370 -1.2660 -0.1420 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.1580 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 0.0240 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 1.0840 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 0.1580 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 1.0840 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.0240 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -1.2660 0.1420 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 106-93-4 > -1.68 $$$$ O=C(O)c1c(OC)c(Cl)ccc1Cl Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.9590 0.6850 0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.7460 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 1.7290 -1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 1.7730 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.2320 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 0.2050 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.5560 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 2.1950 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.2370 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 2.1850 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 1.7280 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -0.7210 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.2200 -0.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.0820 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -2.8080 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -2.5200 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -3.5880 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.6030 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 -2.2650 -0.1090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 1918-00-9 > -1.7 $$$$ CCNc1ccccc1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 3.3600 -0.1000 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.0050 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -0.3620 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 0.6430 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 0.4570 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.7220 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 1.3650 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -0.5510 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -1.4680 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.2470 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 1.0580 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.9170 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 1.2890 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 2.3070 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 0.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 0.4000 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -1.0820 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -1.9220 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -1.3080 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -2.3340 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 103-69-5 > -1.7 $$$$ CCCCCCC=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.7810 0.0120 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 -0.7230 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -0.0280 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 1.0050 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.2980 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -1.2820 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -0.3730 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.7720 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 0.5360 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 1.7320 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 0.9610 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 1.7440 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.3550 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.2960 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -0.0210 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -1.0210 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.9830 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -1.9270 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.2280 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -0.1790 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.5990 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 0.8410 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > 111-71-7 > -1.7 $$$$ FC(F)(F)C(Cl)Br Tingjun 3D 8 7 0 0 1 0 0 0 0 0 1 V2000 -1.5320 -0.9970 0.2290 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 0.0450 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 0.0820 -1.5460 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 1.1740 0.2810 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -0.0840 0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6790 -0.0850 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -1.5810 -0.2530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 1.4450 -0.2470 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 151-67-7 > -1.71 $$$$ O=C(N1)NC(C(C(C)C)(CC=C)C1=O)=O Tingjun 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 -3.9620 -1.1450 -0.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.7290 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.2070 1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -0.2720 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.8580 -1.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.3960 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 -0.8390 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.0030 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 1.5100 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 1.7400 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 2.5180 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 2.3340 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 3.5420 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 2.4890 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 1.8080 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 1.1440 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 2.8320 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 1.7170 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.5000 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.4640 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.1690 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 -1.8910 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -1.9990 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -2.9820 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -2.9340 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 -3.9530 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -0.1290 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.0930 2.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -1.4090 -1.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 29 2 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 M END > 77-02-1 > -1.71 $$$$ CC(O)(C)CCCCC Tingjun 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 2.4190 1.1640 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 0.9860 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 1.8850 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.6270 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -0.1400 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -0.6220 -1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -1.4660 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -1.1950 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -1.3900 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.8850 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -2.1530 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 0.0560 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -0.9040 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.3420 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 1.1070 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 1.2330 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 2.0830 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 0.8140 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 1.6330 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.8480 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -0.5110 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -0.6100 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -1.3590 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 -0.6120 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 0.2320 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7840 -1.5330 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.6330 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 625-25-2 > -1.72 $$$$ CC(O)C(C)CCCC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 2.8520 0.6560 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.2230 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 0.7430 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 1.5420 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.5980 0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1220 0.4710 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.8750 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.2240 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.5300 -0.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2520 -0.3590 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -1.9030 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -2.1090 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -2.7050 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -1.9720 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.5990 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -1.5220 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -0.6990 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.5590 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.3020 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.4530 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 0.9130 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.7780 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3630 1.2290 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 -0.2170 -0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 -0.5400 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 0.1180 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -1.0830 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 31367-46-1 > -1.72 $$$$ Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -3.9110 2.5590 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.6640 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 0.9250 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 1.2270 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -0.0820 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -0.6190 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -0.5530 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -0.6390 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -1.8960 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -2.7830 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -2.0210 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -0.9140 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.0260 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 0.3370 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2400 1.2080 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.4750 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.7690 -0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 1.8100 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -3.2400 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -3.9170 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 0.2860 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 0.0270 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.2950 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 1.8670 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -1.8500 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -1.7540 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 106-34-3 > -1.73 $$$$ BrCCC Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.3780 -0.7090 -0.1630 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 0.6600 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.6860 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.6050 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 0.3890 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 1.2780 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 0.2530 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -0.8100 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -1.3190 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -0.4930 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -1.5400 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 106-94-5 > -1.73 $$$$ Oc1ccccc1N(=O)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -0.9190 -2.1480 0.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -2.9090 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -0.9890 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.0300 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -1.9690 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 0.1580 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 0.1300 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 1.3850 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 2.3020 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 1.4350 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 2.3940 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 0.2400 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.3020 -0.0220 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8160 0.9940 0.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.2960 -0.9280 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 M CHG 1 13 1 M CHG 1 15 -1 M END > 88-75-5 > -1.74 $$$$ ClC(Cl)C(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.6530 -1.4440 -0.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 0.0000 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.0010 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 1.4440 -0.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.0000 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 0.0020 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -1.4450 0.0690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 1.4420 0.0760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > 79-34-5 > -1.74 $$$$ NS(=O)(c1ccc(C)cc1)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -3.1190 -1.0600 -0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 -1.7430 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.7480 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.2460 0.1780 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.0500 1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 0.1860 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.0450 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.9800 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -1.0720 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -2.0320 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.1230 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.0980 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -0.8680 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 0.8620 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 0.2850 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 1.3510 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 2.2850 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.3850 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 2.3440 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.4320 -0.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 20 2 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 70-55-3 > -1.74 $$$$ CCCCC(OCC)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 3.1230 -0.5860 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -0.9390 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -1.4720 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.0350 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 0.3020 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -0.2730 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 1.1090 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 0.9310 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 1.5550 0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 1.6110 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -0.0660 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 0.4380 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.5990 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -1.1040 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -0.7060 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 0.4270 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 0.7800 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 1.2620 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.0060 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -0.8400 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.8210 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -0.3560 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -2.2530 0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 539-82-2 > -1.75 $$$$ CSc2ncc1nccnc1n2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.4350 -1.2800 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -1.5420 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 -1.5380 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -1.8630 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 0.4960 -0.1740 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 0.6930 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 1.9580 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 2.1070 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 3.1350 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 1.0680 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.2750 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 0.1680 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 0.3240 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -1.0980 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -1.9880 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -1.3000 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 -0.2170 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3970 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 16878-77-6 > -1.76 $$$$ NC(c(cccc1)c1O)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5000 0.6470 -0.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 0.5740 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.7840 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.1740 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.1350 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 1.3260 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 2.2790 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.2820 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 2.2030 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 0.0570 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 0.0280 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.1320 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -2.0810 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.0830 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -2.2560 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 -2.7340 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 -0.2030 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 65-45-2 > -1.76 $$$$ Cc1c(NC(CN(CC)CC)=O)c(C)ccc1 Tingjun 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -1.4290 -2.5300 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -2.5300 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -2.5000 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -3.4850 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -1.3520 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -0.0070 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 0.1760 -0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.5920 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 1.0880 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 0.7190 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 0.2630 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.6240 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -0.2440 0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -1.3690 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -2.0950 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.9060 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.9970 -1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -0.5480 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 -1.8940 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.3010 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.4220 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 -0.3360 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.9170 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.4490 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 2.3120 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 1.0070 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 1.8230 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 2.0330 -1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 1.0470 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 2.5080 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 2.6690 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 2.9510 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 3.0560 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 0.7340 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9830 1.5280 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.5830 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -0.8030 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -1.6140 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -2.6380 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 38 2 0 0 0 0 5 6 1 0 0 0 0 6 29 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 28 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 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 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 137-58-6 > -1.76 $$$$ CC=CC=CC(O)=O Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -1.2470 -1.4160 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -1.8360 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.1970 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -1.1570 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -0.2490 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.4400 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.9870 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 1.7420 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.4550 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 2.2500 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 1.0480 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 1.4770 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 0.0610 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.9480 0.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -0.9220 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 0.1450 -1.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 110-44-1 > -1.77 $$$$ NC(Nc1ccccc1)=S Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.4590 -1.1810 -0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -1.6520 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -1.3310 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.0710 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 0.8160 0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 1.8030 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.4290 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 1.4320 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 2.4610 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 1.1220 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 1.9040 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 -0.1890 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -0.4330 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 -1.1860 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -2.2060 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -0.8790 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.6750 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.6940 0.4920 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 18 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 103-85-5 > -1.77 $$$$ O=C(CS1)NC1=S Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9640 1.0080 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.4040 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -1.0980 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.5160 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.5020 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -1.4440 -0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 1.0160 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 2.0260 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.2460 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 0.8590 0.0100 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 M END > 141-84-4 > -1.77 $$$$ Oc1ccc(C(OC)=O)cc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.5590 -0.0040 -0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 0.6210 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 0.1920 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -0.6350 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.3960 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -0.4720 -1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.1060 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.5100 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 0.7000 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -0.3530 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -1.3810 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -0.9940 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -1.7760 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -2.1960 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.7600 -0.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 1.3570 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 2.1350 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 1.1920 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 1.8450 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 99-76-3 > -1.78 $$$$ O=C(OCCC)c1cc(O)c(O)c(O)c1 Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -1.1290 1.2900 1.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 0.3460 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.6670 0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.6010 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -1.6030 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -0.3710 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 0.4190 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 0.4660 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 1.4200 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.0780 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.8980 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.8280 -2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 0.0550 -2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 0.2040 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -1.0560 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.9560 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -1.1220 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.3080 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -3.0340 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 0.0400 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -0.0390 -0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 -1.0030 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 1.2820 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 2.4140 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 2.0820 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.3800 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 2.3570 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 26 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 121-79-9 > -1.78 $$$$ CC(Nc(cc1)ccc1F)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4520 0.3470 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 0.7930 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.3460 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 1.1300 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -0.3950 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 0.4690 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 1.4610 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.1310 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -1.1830 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -2.0350 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -1.4330 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -2.4510 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.1920 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 2.2250 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.9400 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 1.7570 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -0.3710 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.6130 0.0100 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.6190 -0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 351-83-7 > -1.78 $$$$ O=N(=O)c1ccccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.9060 1.0550 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.9020 -1.0580 0.3010 O 0 5 0 0 0 0 0 0 0 0 0 0 0.8740 0.0020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 1.2120 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.1580 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 1.2030 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 2.1350 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -0.0010 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 0.0000 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 -1.2040 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -2.1380 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -1.2100 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -2.1550 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > 98-95-3 > -1.8 $$$$ O=C(NC)Oc1cc(C)ccc1 Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -1.9510 -1.6080 -0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.4530 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.4590 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 1.4130 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 0.1870 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 0.0740 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 1.0230 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -0.7370 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 0.1090 -1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 0.2760 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.7970 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.7990 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.5760 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -1.7270 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.3490 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -1.3790 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -2.3390 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 0.7290 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.9220 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 1.7960 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 2.8020 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.5730 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 2.4020 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 22 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1129-41-5 > -1.8 $$$$ Fc1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.6990 -0.0010 -0.0010 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -0.0010 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.2110 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 2.1420 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.2110 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 2.1520 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.0010 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.0010 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 -1.2110 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -2.1510 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -1.2110 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -2.1430 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 462-06-6 > -1.8 $$$$ CCCCCCCO Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 3.0480 -0.4230 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.1950 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.3760 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5400 -0.5520 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 0.6990 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 0.8140 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.6400 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 0.5030 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 1.4030 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 0.4400 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -0.7310 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -0.7710 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -1.6380 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.7960 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -1.7050 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -0.9230 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.4150 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 0.2280 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 1.3110 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 0.6960 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 1.5760 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 0.9040 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -0.3930 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 -1.1240 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 111-70-6 > -1.81 $$$$ Oc1ccccc1C(O)=O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.5900 -2.2840 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -3.0130 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -1.0840 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.0910 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -2.0200 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.1120 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 0.1080 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 1.3190 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 2.2560 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.3270 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 2.2830 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 0.1240 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.1460 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 1.3480 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 1.2350 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.7650 -0.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 69-72-7 > -1.82 $$$$ O=C(c1ccccc1)CC Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 1.5310 -2.0200 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.8380 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -0.5010 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 0.7510 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 1.5450 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.0040 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 1.9760 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 0.0150 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 0.2160 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -1.2350 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -2.0090 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.4970 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -2.4800 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.2650 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.0250 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 -0.1780 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 0.8730 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 1.4220 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 1.5680 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.0970 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 93-55-0 > -1.83 $$$$ CC(N=C1SC(S(N)(=O)=O)=NN1C)=O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.7200 -1.6620 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -2.1110 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -2.4540 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -1.0080 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -0.8840 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 0.3530 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 0.4210 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.9680 -0.7640 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.0030 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 -0.7280 0.0420 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.9540 -1.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -0.2020 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.9040 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 0.2650 0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -2.0410 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 1.2800 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.5340 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 2.8380 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 3.6250 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 3.0430 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 2.8900 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.3360 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 7 17 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 16 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 554-57-4 > -1.83 $$$$ CC15C(O)C=CC2(OC5=O)C1C(C(O)=O)C3(CC4=C)C2CCC4(O)C3 Tingjun 3D 47 51 0 0 1 0 0 0 0 0 1 V2000 3.0900 -1.4810 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -1.3530 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.4690 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -1.4900 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.3630 -0.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3810 0.9720 -0.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4700 0.8740 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 1.2650 -2.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0230 2.2290 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 2.1370 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 3.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 2.0010 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.8060 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 0.6800 0.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9540 -0.1360 1.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -0.6840 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.3150 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -0.0770 -0.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8370 0.5710 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.1990 -0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2990 -1.4100 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5870 -2.5210 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -2.5430 1.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -3.4540 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -3.4870 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.6880 0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2530 -1.6750 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -2.6780 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 -1.7980 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.9650 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -1.5550 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -2.6110 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 -0.9990 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 0.7310 1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4270 0.7140 2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 2.2630 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 2.9080 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 2.8080 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 2.0410 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 2.7990 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.2460 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.4990 -0.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4820 0.5670 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 1.2550 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 0.2770 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 0.6350 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 0.6050 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 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 34 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 42 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > 77-06-5 > -1.84 $$$$ CCCCOCCCC Tingjun 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 3.7630 -0.8100 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3690 -1.5210 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.3780 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -0.1080 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -0.0820 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -0.8130 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 0.4400 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 0.9400 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 1.5790 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.6040 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 0.3280 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 1.1130 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -0.1930 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.6360 -0.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -0.1540 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.0340 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 0.2950 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 0.8260 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 1.1770 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.7120 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 0.2480 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.0470 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -0.0800 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 -0.9030 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 -0.6280 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.1770 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -1.7920 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 142-96-1 > -1.85 $$$$ COc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.5370 -0.0170 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.9670 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 0.0470 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 0.8270 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.0400 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 0.0210 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 -1.1990 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -2.1320 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.2090 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -2.1530 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -0.0040 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.0140 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 1.2130 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 2.1470 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 1.2280 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 2.1710 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-66-3 > -1.85 $$$$ O=C(O)C(CCC)CCC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -0.1610 -1.8700 1.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -1.7840 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -2.8780 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -2.6770 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.4790 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -0.6630 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 -0.1050 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.8360 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.8640 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -0.0100 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.1000 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -0.9420 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 1.1640 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 2.0820 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 1.3450 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 0.9560 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 0.6470 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 1.6030 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 0.7500 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 0.4310 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 1.2480 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.4940 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 0.4050 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.2990 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 0.3740 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.4730 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 99-66-1 > -1.86 $$$$ O=C(C=C3)CC(C34CC2)(CCN4C)c1c2ccc(OC)c1O Tingjun 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 2.1800 3.7620 0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 2.5490 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.6750 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0830 2.1370 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.3600 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -0.2480 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.9310 0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 1.8370 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 2.6820 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 0.5600 -0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7890 -0.3810 0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3970 -1.3550 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -2.0400 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -0.7870 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -2.1690 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -2.8640 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -2.7820 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 0.6690 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.9000 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 1.4330 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -0.6980 -2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -1.4350 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -0.6710 -3.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.9800 -0.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -2.3220 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -3.1100 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -2.4900 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -2.4400 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.0200 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -1.3000 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.8390 0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -2.8320 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 -1.1250 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -1.5640 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 0.1470 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 0.6960 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 2.0900 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 2.6960 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 2.3050 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7860 2.3560 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 0.6910 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 1.9380 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.0380 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 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 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 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 21 24 1 0 0 0 0 24 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 30 1 0 0 0 0 29 41 2 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 41 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 467-98-1 > -1.87 $$$$ O=C1CC(C)CCC1 Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 2.7320 -1.2500 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 -0.5760 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -1.2200 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -2.2970 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.0910 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.6010 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6890 -0.9990 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -1.0390 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.7100 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.6300 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.1300 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 0.9390 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 1.2130 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 1.4040 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 1.5410 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 2.6280 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.3750 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 0.9320 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 1.2800 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.2330 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 591-24-2 > -1.87 $$$$ C12CCCCN1CC(C(CCCC4)N4C3)CC23 Tingjun 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 1.7500 0.6810 0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5130 1.3500 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -0.2030 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.4250 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.8540 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.0950 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -0.7640 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -2.1090 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -1.1310 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -0.2470 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -1.9990 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -1.1830 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.1390 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -2.1560 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.1540 -0.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 0.6100 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 1.2420 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.0680 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 1.4990 -1.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0930 2.1000 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 0.7200 -0.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5050 1.4670 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -0.2440 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 0.3110 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8210 -0.9850 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.9910 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -0.2890 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -1.7270 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -1.6870 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 -2.1630 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -2.4880 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -0.7050 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 0.0120 1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -1.2700 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.0050 0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 0.8570 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 0.2600 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 1.6010 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 2.4500 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 3.0600 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 3.1500 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 1.5970 0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1410 2.2660 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 42 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 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 39 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 M END > 90-39-1 > -1.89 $$$$ O=C(OCCCCC)C Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 3.0880 -1.1900 0.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.0680 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 0.2520 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -0.8400 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -0.5900 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -1.7590 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -1.0640 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -1.8970 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 -1.3720 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 0.1760 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.0750 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.9670 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.7440 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 1.6530 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.0550 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.2160 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -0.5560 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 0.2820 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 -1.0930 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.1740 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.9150 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 1.6220 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 1.8810 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 628-63-7 > -1.89 $$$$ O=C(OCC)C1(c2ccccc2)CCN(C)CC1 Tingjun 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 -0.4080 1.2420 -1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 0.9760 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 1.8930 0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 3.2230 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 3.8980 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 3.5220 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 3.3290 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 2.9910 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 4.3600 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 2.6900 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -0.4120 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -0.3350 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -0.4630 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -0.6460 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -0.3520 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -0.4530 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -0.1070 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8120 -0.0160 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0300 0.0270 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 0.2250 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -0.0890 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 0.0290 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.5310 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.1450 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 -2.3420 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -2.1670 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -2.5390 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -3.0390 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -1.1870 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -1.6800 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 -2.5970 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.9250 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -1.8870 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -0.7840 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 0.2000 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.4650 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -0.7320 1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -0.0070 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.7060 1.6220 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 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 23 1 0 0 0 0 11 37 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 57-42-1 > -1.89 $$$$ COc1c(C2=O)c(CO2)ccc1OC Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.7130 -2.4530 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 -2.2000 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 -2.1370 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -3.5410 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -1.8790 -0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -0.5490 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.1550 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.9500 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -2.1530 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 1.1650 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 1.2720 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 1.8920 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.6240 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -0.0890 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.1610 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.2000 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.7920 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 2.5470 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 0.4470 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.1260 0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -0.0030 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.9570 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -0.7760 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -0.2980 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 14 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 569-31-3 > -1.89 $$$$ O=C(O)CCCCCCCC(O)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 3.3460 -1.9960 0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.8300 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7410 -0.4710 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 0.4950 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 0.3500 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.0260 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 1.1140 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 0.9400 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 1.7810 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 1.3660 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.0450 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 0.4990 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.7820 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.8020 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -1.5060 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.4270 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 0.0680 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 -0.5910 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 0.7020 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 0.9630 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 1.5340 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.7070 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 0.2280 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 0.9540 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.2930 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -0.7730 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 -0.3040 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 -1.0280 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -1.8810 -0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 M END > 123-99-9 > -1.89 $$$$ ClC(Br)(Br) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.0030 -1.6980 -0.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0290 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.0360 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.8790 -0.4420 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 0.8840 -0.4420 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > 124-48-1 > -1.9 $$$$ C(Br)(Br)Br Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 -0.0010 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.0000 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 1.8040 0.4400 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -0.5040 0.4410 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.2980 0.4400 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > 75-25-2 > -1.91 $$$$ CN1C2CCC1CC(OC(C(CO)c3ccccc3)=O)C2 Tingjun 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 -3.7790 1.7830 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7900 1.4560 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 2.6600 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 2.1200 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 0.7430 -0.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -0.4610 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3580 -0.2300 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0770 -1.2340 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -0.9110 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -2.3180 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.8560 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -1.7250 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 -0.4450 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 0.2100 1.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8950 0.9750 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -0.3860 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.4310 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -1.0250 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 -1.1940 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.2250 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -0.7510 -0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 0.4020 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 1.1170 -0.4890 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2730 1.8150 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.9620 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 2.3940 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 1.3910 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 3.0570 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 2.6790 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.2330 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -0.6590 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -0.7600 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -1.4470 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 -2.1350 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -1.3580 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4140 -1.9720 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 -0.4810 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -0.4120 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 0.3050 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.9830 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 0.9040 -1.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -1.2840 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -1.0110 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -2.3370 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 42 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 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 42 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 2 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 39 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > 101-31-5 > -1.91 $$$$ CC(Nc(cc1)ccc1OC(C)=O)=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.6320 -1.5200 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -2.3570 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -1.1460 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -1.8920 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.4490 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 0.8410 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 1.4070 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 1.0800 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 0.5030 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 0.0180 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 0.4720 1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 -0.0630 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 1.8230 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 2.3250 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 1.7990 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 2.2810 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 1.0330 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7380 0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 -0.6090 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -0.9600 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -0.1740 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -1.1160 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -1.8820 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 -1.4460 0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -0.7080 -1.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 2623-33-8 > -1.91 $$$$ CCCC(OCCC)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -3.3990 -0.0030 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.7980 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.4400 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 -0.6590 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1990 -0.7880 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.2080 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.6300 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.0510 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -0.5650 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 0.5440 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 1.1370 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 0.8110 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.4600 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 -0.6720 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -1.2770 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -0.4030 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -1.3990 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 -0.1140 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 0.5890 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.3340 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3290 0.5820 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 1.6090 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.2810 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 105-66-8 > -1.92 $$$$ O=C(c(c(C=O)ccc1OC)c1OC)O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.1490 -1.7200 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -1.1060 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 0.0290 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.3140 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 1.6130 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 2.6420 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 0.8020 -0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 2.4140 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 3.4270 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 2.2290 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 3.0970 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 0.9520 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 0.9980 -0.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -0.2110 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -0.7490 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 0.0610 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 -0.8340 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -0.1680 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.4330 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -2.2740 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -2.8870 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -2.9520 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -1.7050 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -1.4290 0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -2.1100 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 18 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 M END > 519-05-1 > -1.92 $$$$ NC(OCCCCCC)=O Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 3.7880 -0.8930 0.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -0.9630 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -1.6920 -0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.3640 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.4600 -0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -0.5780 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 -0.3660 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -1.5570 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -0.6090 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.4330 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.8270 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 0.7090 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 0.6280 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 1.5140 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.1350 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 2.0980 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 1.3250 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.1450 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 0.5410 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -0.8120 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.0860 0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 0.8600 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -0.6740 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.6310 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 1.3420 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 25 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2114-20-7 > -1.92 $$$$ Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.3440 1.1410 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 1.9160 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 0.2330 -3.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 1.5240 -4.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.8650 -2.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.4630 -3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.8030 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -0.6230 -3.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 0.9200 -4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 0.3410 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.2370 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -0.3110 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.7360 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.1780 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.6620 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -1.0470 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -0.0840 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -0.0130 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 0.4130 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.8640 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-69-7 > -1.92 $$$$ O=C(CC)Nc1ccccc1 Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.8320 -1.6910 0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 -0.8940 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 0.4870 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 0.8960 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 0.3760 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 1.4120 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 1.0260 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 1.5080 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 2.4070 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.3180 0.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -2.3090 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -0.7250 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.6150 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -2.6890 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.1470 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.8560 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 0.2190 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 0.5880 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 1.1130 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.1820 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 0.6430 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 1.3870 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 620-71-3 > -1.92 $$$$ CC(OCCC(C)C)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 3.0540 0.2540 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 1.2490 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -0.3290 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 0.2990 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -0.4330 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.1550 0.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.1770 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 1.7530 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 1.8890 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.5570 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.3540 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.0980 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.5250 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.2990 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 0.0440 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 0.8210 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -0.7440 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.4770 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -1.2020 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 -1.6630 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -1.9950 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.4850 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 -1.4530 0.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 123-92-2 > -1.92 $$$$ O=C(C(NC1=O)=CC(N1)=O)O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.7410 -1.1610 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -0.1500 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -0.0590 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -1.2510 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -2.1160 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -1.3540 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 -2.4300 0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.0940 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 2.0690 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.0700 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.1640 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -0.2040 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.1100 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 0.9350 0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 1.6120 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > 65-86-1 > -1.93 $$$$ Tingjun 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 -1.0260 1.6500 1.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.8730 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 1.3960 0.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0950 2.3830 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.8550 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 0.3640 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 0.3930 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.1840 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.5660 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.2490 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -0.6780 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 0.2390 -1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.1840 -2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.7970 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 1.1770 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 0.4980 -0.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3500 0.6500 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 -0.9960 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 -1.9060 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 -1.5530 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -3.2780 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -3.9720 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.7600 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -4.8270 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 -2.8740 1.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -3.2520 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -1.5030 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.8300 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 0.9880 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 0.2560 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 27134-24-3 > -1.93 $$$$ O=S(c1ccc(N)cc1)(Nc2nnc(CC)s2)=O Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -0.7740 3.4070 1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 3.1020 0.1750 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 1.3960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 0.6360 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 1.0530 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 -0.7130 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -1.2660 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -1.3500 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -2.7550 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -3.1970 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -3.0930 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -0.5720 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -1.0130 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.7740 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 1.3040 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 3.0100 -0.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 3.5380 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 1.9930 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 1.7640 -1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.6470 -0.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.0960 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 -1.1400 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -0.9380 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.3990 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -2.3220 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -2.5520 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 -2.1250 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -3.2110 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 0.9470 1.0890 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 3.9770 -0.6730 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 16 1 0 0 0 0 2 30 2 0 0 0 0 3 14 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 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 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 29 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 94-19-9 > -1.94 $$$$ Cc(cc2)cc1c2ccc(C)n1 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.6290 -1.1270 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -2.1020 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 -0.5920 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 -1.2860 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.3510 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 1.0470 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 1.5880 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 1.7600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 2.8460 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.0200 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -2.1060 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -0.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 1.0790 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 1.7660 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 2.8510 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 1.0530 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.5770 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.3380 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -1.1610 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 -1.5120 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -2.0310 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.5810 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -1.0260 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 93-37-8 > -1.94 $$$$ CN(C)c1nc(C)c(C)c(OC(N(C)C)=O)n1 Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -3.6050 2.1070 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 1.4420 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 2.6950 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 2.8160 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 1.3430 -0.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 0.5040 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.2700 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1860 1.1230 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 0.0280 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.6460 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -0.7020 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -1.3610 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -2.8620 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -3.1830 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -3.3070 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -3.2500 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.7070 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -1.4750 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -2.3710 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.7860 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.8950 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 0.6810 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 1.5430 0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.1910 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 0.6130 -0.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.7640 -1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 1.4330 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0990 1.1870 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -0.2220 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -0.0010 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -0.1850 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -0.9580 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 0.6630 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 1.3970 1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 1.3590 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 22 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 35 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 34 2 0 0 0 0 25 26 1 0 0 0 0 25 30 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 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 23103-98-2 > -1.95 $$$$ COc(cccc1)c1N(=O)=O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.3180 -2.0880 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.3650 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -2.3980 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -2.9730 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -1.5640 -0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 -0.5080 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.7720 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 -1.7880 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.2710 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 0.0650 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 1.5790 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 2.3850 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 1.8560 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.8780 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 0.8080 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.1160 -0.2960 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3500 1.6480 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 0.8520 -1.3430 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 M CHG 1 16 1 M CHG 1 18 -1 M END > 91-23-6 > -1.96 $$$$ O=C(O)C=Cc1c[nH]cn1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 3.4220 -0.5320 0.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.1950 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.9310 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 -0.5080 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 1.0990 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 1.9160 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 1.3580 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 2.4050 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 0.4650 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.8350 0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -1.5070 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -1.2110 0.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -2.1130 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.1380 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 -0.1680 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.8950 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 104-98-3 > -1.96 $$$$ CC(Cl)CC Tingjun 3D 14 13 0 0 1 0 0 0 0 0 1 V2000 -1.0260 -1.2610 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.8730 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -1.3070 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 -1.7380 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.1760 -0.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 0.1740 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.0550 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 0.9370 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.9770 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1930 0.9740 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.3330 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 0.2300 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.9750 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -0.6520 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 78-86-4 > -1.96 $$$$ Nc1ccccc1N(=O)=O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.7660 -2.0850 -0.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -2.0570 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -2.9070 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 -0.8690 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 -0.8720 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -1.8110 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 0.3130 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.2790 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.5370 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 2.4580 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 1.5820 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 2.5500 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 0.3860 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 0.4720 -0.0090 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6870 1.5260 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -0.5040 0.4070 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 M CHG 1 14 1 M CHG 1 16 -1 M END > 88-74-4 > -1.96 $$$$ C1=CCC=CC1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 1.2950 0.5980 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.0750 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -0.7430 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -1.3310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -1.4920 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -2.1440 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.1340 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.5990 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -1.0770 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 0.7420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 1.3300 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 1.4930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.1440 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.1370 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 628-41-1 > -1.97 $$$$ Oc(cc2)cc1c2CCCC1 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.9400 -0.6660 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 -1.6390 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -0.2060 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 1.1710 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 1.8360 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 1.6910 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 2.7680 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -1.0820 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -2.1550 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -0.5620 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 0.8290 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 1.3530 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 2.4020 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 1.3180 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 0.5280 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.8270 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3460 0.7840 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -0.9940 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -1.3710 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -1.4730 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -1.4470 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -2.4910 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -1.4180 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 21 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 1125-78-6 > -1.99 $$$$ CC(Cl)(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.0020 0.0000 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 -0.2630 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.9840 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.7230 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.0010 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.4270 1.2900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 1.1930 1.2860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.6180 1.2880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 71-55-6 > -2 $$$$ Cc1ccccc1S(N)(=O)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 0.0170 -2.3300 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.5730 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -2.4350 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -3.0780 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -0.9370 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -0.7960 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.6740 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 0.4640 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 0.5460 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 1.6080 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 2.5890 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 1.4970 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.4040 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.2330 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 0.1650 0.1680 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 1.5040 -0.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 1.2110 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 2.1680 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -0.9770 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.4110 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 88-19-7 > -2.02 $$$$ ClCCCC Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.4820 -0.8950 -0.4170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 0.2650 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -0.2560 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 1.0410 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 0.8960 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.6600 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 1.4260 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.0770 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 0.4890 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -0.8170 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.7920 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -0.0770 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -1.3920 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.4700 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109-69-3 > -2.03 $$$$ CC(CCCCCC)=O Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 3.3670 -0.6320 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.0370 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 -1.4300 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -0.2060 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 0.4410 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.0050 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 0.8980 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -0.5290 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -0.8870 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -1.1900 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -1.8130 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -0.2490 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -0.9930 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -0.0220 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.0290 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 1.3970 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 1.8130 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 0.8730 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 1.8360 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 0.6450 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -0.1910 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -0.0220 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -0.1730 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -1.1940 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 1.6300 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 111-13-7 > -2.05 $$$$ O=C(NC)Oc(cccc1)c1OC(C)C Tingjun 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -2.6980 0.7530 1.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 0.0440 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.9110 -0.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -1.3600 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -1.0500 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6670 -0.9580 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.2620 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -2.0270 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 0.0900 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 1.0730 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 2.4240 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 2.7170 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 3.3970 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 4.4490 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.0220 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 3.7840 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 1.6740 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 1.4150 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.6870 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.6680 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -1.1430 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -0.4090 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -1.4940 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 -2.2510 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -1.8740 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -0.6220 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.3870 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 -3.1500 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.1400 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -2.8220 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 21 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 114-26-1 > -2.05 $$$$ O=S(c1ccc(C(C)=O)cc1)(NC(NC2CCCCC2)=O)=O Tingjun 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 -0.1570 2.3810 1.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 2.6630 0.6780 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.5100 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.7500 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 2.6380 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.8290 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 1.0200 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -0.3090 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -1.3330 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 -1.1430 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5990 -1.1060 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -0.2360 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 -1.9950 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -2.3390 0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -0.5280 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -1.4160 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 0.3880 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 0.2090 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 2.3080 -0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 2.9890 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 1.0050 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 0.0850 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -0.8060 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 0.3180 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 1.2030 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -0.8820 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -1.4290 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -0.5130 2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 -1.8540 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 -2.8430 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -1.5200 1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9440 -1.9580 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -2.3760 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7610 -2.6650 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.6040 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8950 -0.5760 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 -0.5090 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 0.5980 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.4630 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5010 0.8670 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 0.7400 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 3.9740 0.4150 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 19 1 0 0 0 0 2 42 2 0 0 0 0 3 17 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 15 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 41 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 1 0 0 0 0 24 38 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 968-81-0 > -2.06 $$$$ C=C(C(O)=O)c1ccccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.7150 -1.5430 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -2.2910 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -1.8050 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.3630 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 0.6520 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5690 0.2530 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 1.0130 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 1.7600 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.0970 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -0.6050 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -1.2010 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1960 -0.3380 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -0.7270 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 0.4330 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 0.6450 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.9350 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 1.5390 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.6690 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 1.0700 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 492-38-6 > -2.06 $$$$ CC1=CCC(C(C)=C)CC1=O Tingjun 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 3.7090 -0.3810 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.0220 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -1.3990 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.2420 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -0.3310 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -1.4100 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -2.3910 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.3820 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -2.1380 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -1.6830 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -0.0030 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5000 0.1470 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 0.1390 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 1.3570 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 1.4470 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 1.3140 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 2.2690 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -0.7430 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -1.6420 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -0.5770 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.0840 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 2.0760 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.0200 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 1.0010 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 2.0050 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 2244-16-8 > -2.06 $$$$ O=C(c(cccc1)c1C)O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.5430 1.6480 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.6700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.5320 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.7340 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 2.6910 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.7220 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 2.6540 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 0.5110 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.4960 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -0.6840 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -1.6160 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -0.6970 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -2.0290 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.9870 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -2.3380 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -2.8090 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.3670 0.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -0.1300 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 M END > 118-90-1 > -2.06 $$$$ c1ccc2C(O)N3CCC(O)C3=Nc2c1 Tingjun 3D 27 29 0 0 1 0 0 0 0 0 1 V2000 3.6070 -1.3280 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -2.0110 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.0460 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.4320 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 0.9310 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 2.0010 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 0.4470 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.3830 0.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2520 1.7470 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 2.4860 -0.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.2220 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 0.7240 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 1.3480 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 1.6020 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 2.2500 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.2330 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 0.3370 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.2590 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -1.0630 0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6780 -1.3680 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -2.1080 -0.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -2.7760 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -0.6430 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.4930 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -0.9450 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -1.8200 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -2.8910 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 26 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 486-64-6 > -2.07 $$$$ OC(Cc1c[nH]c2c1cccc2)=O Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -2.9880 -0.1030 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -0.9600 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 0.5570 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -0.2120 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.4340 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.0620 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 -0.6680 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -1.9700 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -2.9030 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -1.9630 -0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -2.7830 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.6840 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.1560 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 1.5360 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 2.2240 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 2.0240 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 3.0900 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 1.1610 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 1.5610 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -0.2120 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 -0.8810 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 1.6590 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 87-51-4 > -2.07 $$$$ CC(c1cc(O)c(C)cc1)C Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.6310 -0.3050 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -0.8540 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 0.7540 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -0.6500 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -0.5330 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -1.6010 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -0.1800 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -1.2010 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -2.2360 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -0.8930 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.9050 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -2.7520 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.4310 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 0.7810 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 0.0280 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 0.8640 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.7350 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 1.4500 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 2.4890 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 1.1490 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 1.9670 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 0.2240 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 0.0630 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8210 -0.1240 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8090 1.3020 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 20 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 499-75-2 > -2.08 $$$$ CC(Nc1cc(C)ccc1)=O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 3.1780 -1.0420 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -1.0660 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -1.7740 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.2930 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 0.3450 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 0.8190 0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.8160 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 0.2070 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.0640 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 2.1390 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.5590 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 1.4860 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 1.7760 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 2.3890 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 1.0050 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -0.8200 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.2360 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -1.6760 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -2.7450 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -1.1650 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.8700 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 1.0840 0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 537-92-8 > -2.09 $$$$ O=C(N(C)C)Oc1cc(C)nn1c2ccccc2 Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 2.6660 0.7650 0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.1360 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 -1.3530 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 -1.6380 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 -2.3470 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -2.0720 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 -0.7290 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -2.4970 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -2.1800 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -3.1920 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -2.9970 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -0.0940 -0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 1.0280 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 2.3470 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 2.7090 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 3.0950 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3890 4.5580 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 5.0730 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 4.8610 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 4.8980 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 2.3120 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 1.0440 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -0.0290 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -1.3170 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.5670 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -2.3330 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -3.3310 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -2.0750 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 -2.8660 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -0.7940 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 -0.5830 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 0.2260 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 1.2140 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 87-47-8 > -2.09 $$$$ CC(I)C Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.2700 -1.2650 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -1.3030 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.3070 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -2.1670 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 0.0000 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.0030 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -0.0010 0.0650 I 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.2670 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 1.2970 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 2.1660 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 1.3160 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 75-30-9 > -2.09 $$$$ C=CCC=C Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 2.0760 0.4450 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 1.1640 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.0820 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.0380 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.4350 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -0.9570 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -1.7570 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -1.4290 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.4110 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 -1.1380 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 0.8290 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 1.6230 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 1.0770 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 591-93-5 > -2.09 $$$$ CC(O)CCCCCC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 3.1110 -0.9430 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 -1.8030 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -1.1500 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -0.8540 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 0.3460 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8380 0.5360 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 1.4330 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 1.4630 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 0.3450 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.3330 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.2410 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.7390 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.6310 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -1.7230 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.7450 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -1.5800 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.9680 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 0.5530 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 0.4330 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 1.3720 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 0.9740 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.9120 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 1.1900 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.0550 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -0.3120 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 0.3480 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -0.9730 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 123-96-6 > -2.09 $$$$ O=C(C5)N(C4C2(CC7)C(N7C6)CC3C6=CCOC5C34)c1c2cc(OC)c(OC)c1 Tingjun 3D 55 61 0 0 1 0 0 0 0 0 1 V2000 -0.7000 3.8540 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 2.9220 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 3.2960 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 4.0810 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 3.7490 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.5690 0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 0.4250 0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2950 -0.3480 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 -0.9240 0.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0790 -2.1030 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -1.7940 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 -2.8730 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 -2.6960 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -2.1790 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -3.7530 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -1.4490 -0.8260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2300 -1.8250 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -2.5370 -0.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -2.3430 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -2.9480 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -2.7510 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.2980 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.5760 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 0.6100 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.0440 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6340 -0.0080 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.8780 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -0.0680 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.4720 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 1.5100 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 1.8100 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 1.9670 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 2.1600 -0.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 2.2140 0.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4420 2.5040 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 0.8730 1.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2520 0.6680 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.0140 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.3940 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 -1.1460 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -2.2310 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.4830 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -1.2510 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -1.8790 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 -2.2840 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7470 -2.7120 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4690 -1.1590 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8760 0.9320 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 1.7290 -0.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1110 1.1160 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 0.5320 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 1.9190 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 0.5200 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 1.6740 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 2.7580 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 34 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 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 36 1 0 0 0 0 25 27 1 0 0 0 0 27 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 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 54 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 48 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 48 54 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 53 1 0 0 0 0 50 52 1 0 0 0 0 50 51 1 0 0 0 0 54 55 1 0 0 0 0 M END > 357-57-3 > -2.09 $$$$ OCc(c(Cl)ccc1)c1Cl Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.5350 0.5750 0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.7720 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 0.5460 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.5280 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -0.1530 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 0.1430 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 1.1000 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 2.8000 -0.1430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 0.7160 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.4660 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 -0.6300 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -0.9270 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -1.5940 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.6440 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0600 -1.2130 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -2.4880 -0.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 15258-73-8 > -2.1 $$$$ OCC(CC)CCCC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 2.1830 -2.0970 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -2.2980 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 -1.4050 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -1.1480 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -2.1090 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -0.1530 0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1790 -0.4970 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.7660 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.5570 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 0.1980 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 1.4180 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 0.6760 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 2.1290 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 1.9770 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 0.6310 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.5310 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 0.9890 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -0.1460 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.5300 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.9470 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -0.7500 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 -1.2740 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.5070 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 0.2870 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 1.0640 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.1870 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1690 0.7650 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 104-76-7 > -2.11 $$$$ OC(c1ccccc1C(O)=O)=O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.2720 1.2460 1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 0.6710 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 1.3890 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 0.7770 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 1.6660 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 2.7410 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 1.1770 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 1.8660 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -0.1970 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 -0.5830 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -1.0820 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -2.1490 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -0.6040 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.5460 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -2.8140 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -3.3420 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 -1.2700 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 2.0560 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 M END > 88-99-3 > -2.11 $$$$ CN1C2CCC1CC(OC(C(CO)c3ccccc3)=O)C2 Tingjun 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 2.6090 -1.1990 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -1.4550 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -0.5640 2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -2.1220 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 -0.5280 0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -1.3250 -0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9510 -2.3940 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.0740 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2380 -1.8430 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -1.0790 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 0.2760 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 0.9950 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 0.1580 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7400 0.7130 0.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0520 1.2910 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 1.5470 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.9630 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.4310 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 0.7600 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.9780 -2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.2660 -1.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 1.7240 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 0.8450 0.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5780 0.2420 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.7460 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 1.1510 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 2.2520 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 2.7690 1.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 3.2500 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -0.0960 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -1.4910 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -1.9120 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -2.3680 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -3.4450 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 -1.8630 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5710 -2.5420 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 -0.4870 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9450 -0.0940 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 0.3890 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 1.4570 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 2.7940 -1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -0.7760 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -1.1270 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -1.2130 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 42 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 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 42 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 41 2 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 30 39 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > 51-55-8 > -2.12 $$$$ Sc1ccccc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.8720 -0.0050 0.0950 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0710 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -0.0040 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.2130 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -2.1600 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.2130 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.1540 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.0070 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -0.0090 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 1.2010 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 2.1390 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 1.2030 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 2.1520 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 108-98-5 > -2.12 $$$$ Nc1ncnc2c1nc[nH]2 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 -1.7230 -1.9290 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.9210 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -2.6290 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.6470 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.4230 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.6620 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 2.4890 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 2.0010 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.9090 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 -0.4120 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -1.2560 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -0.4530 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.7650 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.8640 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 1.6650 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 73-24-5 > -2.12 $$$$ CN(CN(C)CS1)C1=S Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 1.5500 -1.6550 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -2.3060 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.6330 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -2.0710 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -0.3320 0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3490 -0.3250 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.3520 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 0.1060 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.4230 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 -0.2400 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -1.2820 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 0.2510 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -0.2260 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 1.8300 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 2.1570 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 2.4300 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 2.3240 0.5280 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.8680 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 1.0330 -0.5750 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 M END > 533-74-4 > -2.13 $$$$ O=C(c1cc(C)ccc1)O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.3990 0.3920 -0.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -0.0880 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 0.2600 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -0.7340 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.7710 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -0.3900 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.4520 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8810 -2.3620 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -1.1250 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -1.6950 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 0.9580 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.2470 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 1.9460 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 2.9860 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.5980 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 2.3700 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -0.9680 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -1.1720 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 99-04-7 > -2.14 $$$$ Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.6650 0.6540 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 1.2510 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -0.6560 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -1.0750 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -1.4270 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -2.4450 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.8840 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -1.6530 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 -2.6710 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.1030 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -1.6440 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 0.2820 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 0.7720 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 0.9740 -0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.9230 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 0.4330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 1.2040 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 2.2240 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 59-31-4 > -2.14 $$$$ O=C1NCCN1C(NCC(C)C)=O Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -1.4720 1.2620 -1.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.7090 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.1240 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 1.7860 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 0.1470 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 0.6330 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.4140 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -0.7260 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 -0.4850 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.7930 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -0.3650 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -1.3470 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.9870 -0.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -1.7430 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 0.2670 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 0.7320 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.9380 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 0.0600 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.5140 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -0.7150 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 -0.2120 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 -0.8090 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -1.7270 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 1.4130 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 2.0230 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 1.9790 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 1.2840 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -2.5210 -0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 30979-48-7 > -2.15 $$$$ C1=CC=CC=CC1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.4370 1.4060 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 1.3550 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 1.4340 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 1.4270 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 0.4990 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 0.9020 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -0.8070 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -1.4680 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -1.4760 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.5570 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -0.9500 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.6500 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5480 0.4980 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3610 0.5660 0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 0.8210 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 544-25-2 > -2.15 $$$$ O=C(O)COc(cccc1)c1Cl Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.3780 0.5420 -1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 -0.0440 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.1650 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -0.6570 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.6860 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -0.1820 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -1.7450 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -0.6230 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -0.1780 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 1.1990 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 1.8960 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 1.6750 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 2.7460 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7830 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 1.1640 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -0.5950 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -1.2770 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -1.0750 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -2.7780 -0.4040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 614-61-9 > -2.16 $$$$ Oc(cc2)cc1c2nccc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.4750 -0.5440 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -1.5170 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 -0.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 1.2680 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 1.9490 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.7630 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 2.8370 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.9930 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -2.0660 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 -0.4890 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.9100 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 1.4270 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 0.5670 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 1.0310 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -0.8120 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -1.4560 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -1.3450 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4250 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 580-16-5 > -2.16 $$$$ O=C(N1)NC(C(C2=CCCCC2)(CC)C1=O)=O Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 4.2230 -1.8210 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1880 -1.1710 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.7800 1.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -1.0660 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.8180 -1.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -1.1900 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.2180 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 0.4090 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.0030 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.8610 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.9110 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.4870 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.2030 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.5800 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.9250 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 -0.9240 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -1.2550 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 -1.8990 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -2.9070 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -1.9540 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.4700 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.6950 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -2.0930 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.9490 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 2.3270 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 2.4600 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 2.4090 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 1.9600 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 3.4950 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 2.1770 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.0700 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 0.1900 2.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -0.1660 -2.4040 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 31 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 33 2 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 21 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 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 M END > 52-31-3 > -2.17 $$$$ NC(Nc1ccc(OCC)cc1)=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -3.7930 -1.3650 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -1.8650 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -1.6660 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9600 -0.0260 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 0.7780 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 1.7460 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.5330 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 1.5920 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 2.5450 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 1.4470 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.2930 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.2340 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 0.0190 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.3100 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 0.3450 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 1.2950 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -0.7870 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -1.7660 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -0.6160 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -0.8260 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -0.8050 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -1.7290 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -0.6600 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -1.4800 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 0.4550 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 23 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 150-69-6 > -2.17 $$$$ Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -3.4810 0.4290 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 0.1570 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 0.8260 -0.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 1.5760 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 -0.7740 0.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -1.1700 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -0.8530 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 -0.2660 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -1.4340 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -2.5390 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -2.5880 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -3.6110 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -4.4480 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -3.6130 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -4.4470 -2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -2.5420 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -2.5420 -3.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -1.4650 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -0.6600 -2.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 0.3230 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -0.4590 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 0.6230 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.5000 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 1.8960 2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 2.1050 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.8020 2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 2.9450 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0540 0.8590 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 1.7170 -1.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.4050 2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 28 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 30 2 0 0 0 0 8 20 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 29 2 0 0 0 0 M END > 115-43-5 > -2.18 $$$$ O=S(NC(NCCCC)=O)(c(cc1)ccc1N)=O Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 1.5220 3.6840 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.5450 1.0170 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.9050 0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 1.4630 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.2500 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.5190 -1.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.8320 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 0.1210 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -0.3700 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.3320 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.0530 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 0.4430 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 0.4510 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -1.5210 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.5600 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 -2.0060 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -2.3130 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -1.8280 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -3.3190 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -2.4220 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 3.1560 -1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.1940 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 1.3520 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 2.3220 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 0.2320 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 0.3620 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -0.0650 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -0.1990 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -1.1830 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -2.1700 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.0470 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -2.1700 -1.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -2.9960 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -1.9130 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.6350 2.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 2 35 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 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 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 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 31 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 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 339-43-5 > -2.18 $$$$ ClC(Cl)(Cl)CCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6370 -1.4550 1.4280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.0030 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.4610 1.4280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 0.0080 -0.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.0030 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.8720 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -0.8900 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 0.0030 0.2960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 630-20-6 > -2.18 $$$$ O=N(c1ccc(C=NO)o1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.1950 1.6200 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 0.4140 -0.0340 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5640 0.0090 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -1.2340 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.1850 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -1.0030 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -1.7580 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 0.3640 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.2130 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 2.2890 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.8880 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 -0.4760 -0.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.6320 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 0.9910 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 -0.5000 -0.1930 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M CHG 1 15 -1 M END > 6236-05-1 > -2.19 $$$$ Nc1cccc(N(=O)=O)c1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.1000 -1.5800 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -2.4590 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.2550 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.5820 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 0.7630 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 1.0480 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 1.7580 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.8000 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4120 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 2.1930 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.0620 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 -0.3140 -0.0360 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4080 0.5340 0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -1.4570 -0.4090 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2300 -0.9360 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 -1.9850 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 12 1 M CHG 1 14 -1 M END > 99-09-2 > -2.19 $$$$ O=C(N1)NC(C(C(C)C)(CC)C1=O)=O Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 4.0970 0.0630 -0.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 0.0570 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 -1.0690 -0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.9150 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 1.1830 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 2.0330 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.3120 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 0.0500 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 0.1720 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 0.5260 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -1.1370 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -1.6550 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.9470 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -1.8160 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 1.1920 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 2.1620 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 1.3750 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 0.8260 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -0.0270 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.9060 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9850 -0.8240 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9490 -0.2780 2.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.5390 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -0.3420 3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -1.2160 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.2180 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -2.3450 -0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 2.3940 -0.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 28 2 0 0 0 0 8 19 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 2 0 0 0 0 M END > 76-76-6 > -2.21 $$$$ Cc1ccccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.2230 0.0000 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -0.9290 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 0.1000 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 0.8230 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.0000 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.2060 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -2.1550 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -1.2060 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -2.1480 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 0.0020 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 1.2070 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 2.1470 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.2080 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 2.1560 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 108-88-3 > -2.21 $$$$ OC(c1ccccc1)(c2ccccc2)C(O)=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -0.0570 -1.4810 1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -1.2710 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.9650 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -0.1430 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -0.7780 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -1.8630 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.0400 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.5530 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 1.3490 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 1.9260 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 2.0010 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 3.0870 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.2660 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.8200 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -0.2170 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.1340 -1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -0.1220 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.8130 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 1.0660 -2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 1.1670 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 1.6920 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 0.8480 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 1.1330 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 0.1640 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.0680 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -2.2770 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -3.3260 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 -2.9650 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.3940 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 M END > 76-93-7 > -2.21 $$$$ Oc2cccc1ccccc12 Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -1.9100 2.2100 -0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 2.7700 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 0.9060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.0610 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.2400 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -1.4090 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -2.1620 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.7930 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -2.8530 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -0.8320 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -1.2380 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -2.2930 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.2970 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.6210 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 1.0590 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.7900 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.4830 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 2.5510 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.5510 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 M END > 90-15-3 > -2.22 $$$$ Cc1cc(O)c(C(C)C)cc1 Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 3.9170 -0.1490 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2440 -1.0860 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 0.6680 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -0.0830 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 -0.0790 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 1.1510 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 2.0670 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 1.2170 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 2.4880 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 2.4580 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.0590 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 0.1250 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 0.8560 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 0.5950 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 -0.1100 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 0.6850 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 1.5720 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -1.1790 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -1.9600 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.5640 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7200 -1.0100 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -1.1690 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -2.1030 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -1.2390 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -2.2110 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 24 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 89-83-8 > -2.22 $$$$ OC(C(C)Oc1ccccc1Cl)=O Tingjun 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 3.5840 0.8880 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.6140 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.6080 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.1580 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1170 0.2820 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -1.6190 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -1.7180 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -2.0740 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -2.2030 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.1130 1.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 0.1320 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -0.9350 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -1.9200 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -0.7380 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -1.5680 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 0.5280 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 0.6830 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 1.6000 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 2.5860 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 1.4100 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 2.7800 0.3290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 0.9350 1.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 76466-16-5 > -2.22 $$$$ O=N(OCC(ON(=O)=O)CON(=O)=O)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0200 -2.8630 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -2.7650 -0.1990 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6950 -1.5610 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 -0.6710 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -0.1170 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -1.2110 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 0.2840 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.3670 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 0.9490 -0.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 1.8640 -0.2550 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.7410 2.0560 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 2.3650 -0.9260 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9460 1.2270 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.9330 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 1.8680 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 0.5020 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 0.1250 -0.3230 N 0 3 0 0 0 0 0 0 0 0 0 0 2.6970 0.3060 -1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -0.3630 0.1550 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0950 -3.5580 -0.4870 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 2 1 M CHG 1 10 1 M CHG 1 12 -1 M CHG 1 17 1 M CHG 1 19 -1 M CHG 1 20 -1 M END > 55-63-0 > -2.22 $$$$ O=C(N1C)NC(C(CC)(CC)C1=O)=O Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 3.5070 -0.7690 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -0.5870 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.6520 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 1.8090 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 1.5770 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 2.6610 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 2.0800 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -1.6480 0.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.5180 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.6080 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -0.3180 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -0.1280 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -1.0900 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.2130 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 0.8200 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.8120 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.4200 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 0.9460 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.4430 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -1.2010 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.5040 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -0.8000 -2.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 -1.7810 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2940 -0.8400 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -0.0530 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.8860 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 2.0070 0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -2.5990 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 2 0 0 0 0 M END > 50-11-3 > -2.23 $$$$ O=C(O)COc(ccc(Cl)c1)c1C Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.1710 -2.1100 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -1.0250 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -0.9270 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -0.0280 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 0.3390 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 0.9040 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9200 0.8680 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 0.3380 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -0.0500 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -1.3350 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -1.9790 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 -1.8060 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -2.8160 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -0.9820 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.5820 -0.7750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 0.3200 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.9520 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.8210 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 2.2450 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 2.6560 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 2.8830 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 2.3130 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 94-74-6 > -2.23 $$$$ CCCCc(c(O)nc(N(C)C)n1)c1C Tingjun 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 -4.3020 0.1690 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7290 -0.6570 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 -0.2510 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 0.7550 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 1.0560 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 1.4230 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 1.9350 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 0.3530 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 1.0890 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -0.1210 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 -0.7300 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -1.3450 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -1.3830 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -0.3570 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.9170 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 2.0380 0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 2.7110 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 1.2230 0.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 0.1960 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 0.4570 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 1.8420 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 2.5300 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0670 1.9800 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 2.1310 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 -0.5780 -0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -1.5480 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.6800 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 -0.3230 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.0850 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -1.3510 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -2.8150 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -3.1440 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -3.4180 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -3.0210 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 30 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 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 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 5221-53-4 > -2.24 $$$$ Cc1cc(NS(=O)(c2ccc(cc2)N)=O)nc(C)n1 Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -2.7080 -0.0550 -2.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.7570 -2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 -0.1670 -3.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -0.9840 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.2390 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 1.2960 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 1.9460 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.4550 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 2.4540 0.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 2.5190 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 2.6990 0.1400 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 3.5440 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.0500 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 0.4370 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0820 1.0020 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.9380 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.4010 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -1.7230 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -1.0740 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 -1.6510 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.3100 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.7770 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 -3.1140 -0.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -3.4530 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -3.6520 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 3.0900 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 0.7050 1.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -0.2920 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -1.1420 2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -1.4160 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -0.5920 2.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -2.0630 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -0.5610 -0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 27 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 11 26 2 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 2 0 0 0 0 18 23 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 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 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 M END > 515-64-0 > -2.24 $$$$ CC(Nc(cccc1)c1O)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.5470 -1.0880 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -1.1210 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 -1.8890 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.2380 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.2500 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.8350 0.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 1.7840 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 0.3400 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 -1.0080 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -1.7770 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -1.4010 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -2.4520 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.4500 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -0.7600 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4840 0.8980 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 1.6500 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 1.2810 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.6180 -0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 2.6670 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4080 0.8600 0.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 614-80-2 > -2.24 $$$$ S=C(NC=C1)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7760 -1.2150 -0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.5430 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 0.8140 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 1.4100 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 1.3840 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 2.4680 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 0.6370 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.0580 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 -1.3170 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -2.3220 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.8280 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -1.5470 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 141-90-2 > -2.26 $$$$ Oc2cc1ccccc1cc2 Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -3.5130 -0.8360 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1470 -0.1050 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.2980 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -1.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -2.2490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -0.6860 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -1.5570 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -2.6330 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -1.0510 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -1.7340 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.3230 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 0.7090 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 2.2730 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 0.7150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.5860 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 2.6620 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 1.0820 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 1.7720 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 135-19-3 > -2.28 $$$$ O=C(NC1=O)C(N(=O)=O)C(N1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.6550 2.3800 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 1.2760 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.1540 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 2.0140 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.0020 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.0050 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.0020 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -0.0020 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.0040 0.4300 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7840 0.0110 1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -0.0100 -0.0700 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1400 -1.2730 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.1570 0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -2.0180 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -2.3750 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M END > #28176-10-5 > -2.28 $$$$ ICCC Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.6030 -0.6740 -0.1450 I 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.7420 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 0.8070 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 1.7240 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 0.3590 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.2120 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 0.1870 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.8550 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -1.3070 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.5730 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -1.6220 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 107-08-4 > -2.29 $$$$ CCCCCCCC(O)=O Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 3.3800 -0.1630 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -0.8640 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -0.5020 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 0.8220 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.1170 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -1.1060 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1290 0.0910 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 0.9460 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.9600 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.9330 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.7820 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 1.6120 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 0.8990 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -0.5450 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -0.5300 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.3630 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -0.8890 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -1.8820 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -0.9870 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 0.1110 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -0.1950 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 1.1040 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 0.2420 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -0.9370 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -0.7070 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 1.2850 -0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 M END > 124-07-2 > -2.3 $$$$ S=P(OCC)(OCC)Oc1ccc(S(C)=O)cc1 Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -4.3470 0.1820 -0.6400 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -0.0020 -0.3050 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 1.1610 0.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 2.5280 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 2.7000 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 2.7910 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 3.3640 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 3.0860 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 4.4300 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 3.1960 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -1.3150 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 -2.5800 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -2.6030 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -2.7410 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -3.6590 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -3.6790 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -3.4670 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2060 -4.6440 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 -0.0280 -1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -0.1260 -1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -1.3750 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -2.2800 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -1.4490 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -2.4230 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -0.2770 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -0.4640 -0.0410 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.0980 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.9190 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.2830 1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.0390 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -1.5260 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 0.9580 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 1.8760 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.0320 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 1.9950 -1.7260 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 34 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 32 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 115-90-2 > -2.3 $$$$ Fc1c(F)c(F)cc(F)c1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.3330 2.3630 -0.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.2000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.0020 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.0050 0.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -1.1990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -2.3590 -0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.2140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 -2.1520 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -0.0030 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -0.0030 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.2100 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 2367-82-0 > -2.31 $$$$ ClC(Cl)(Cl)Cl Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 1.4930 0.9660 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -0.0370 1.6420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 0.7280 -1.1100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.6570 -0.5270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 56-23-5 > -2.31 $$$$ O=C(OCC)c1ccccc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.2340 -2.6860 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -1.5480 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -0.7680 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.5650 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 0.7190 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 0.6740 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 1.5960 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 1.5280 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.6090 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 1.4310 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -0.9810 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -1.0900 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -1.5870 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -0.5440 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -0.6090 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 0.0840 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 0.5060 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 0.1620 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.6370 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.3760 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.3200 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 93-89-0 > -2.32 $$$$ CC1(C)C2CCC1(C)C(O)C2 Tingjun 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 -2.1510 0.0350 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 0.6050 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 0.4430 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.9980 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 0.0860 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.4090 1.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.2990 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.3770 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 -0.5410 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 1.4630 0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7900 2.2990 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 1.6440 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 2.0560 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 2.3220 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 0.2160 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.1150 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 0.1480 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.5970 -0.2910 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2940 -2.0980 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -2.6460 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -2.3340 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -2.4860 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.2120 0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4790 -0.8690 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 -0.2300 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -1.1460 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 1.2170 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.2690 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 1.9530 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 507-70-0 > -2.32 $$$$ Nc1ccc(S(=O)(Nc2ccnn2c3ccccc3)=O)cc1 Tingjun 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 3.8620 -2.2500 -1.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -2.9840 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 -1.8350 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.3100 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -1.7500 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0330 -2.8080 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.8410 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6660 -1.2050 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 0.5200 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 1.6890 1.8220 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 2.7590 1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 2.3600 1.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 3.3730 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 2.1810 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 3.0770 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 3.9970 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 2.5380 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 2.9400 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 1.3870 -2.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.1220 -0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -0.1140 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.2760 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 0.5480 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -1.5260 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 -1.6490 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 -2.6190 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -3.5900 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 -2.4640 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -3.3200 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -1.2090 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.1000 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 0.9600 3.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.9580 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.0160 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 0.0340 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.3880 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 35 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 33 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 10 32 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 20 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 20 21 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 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 526-08-9 > -2.32 $$$$ O=C(c(cc1)ccc1N)OCCC Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 0.6540 2.5370 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.3370 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 0.7630 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 1.6340 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 2.7010 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 1.1340 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 1.8210 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.5970 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -1.2890 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -1.0890 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -2.1470 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.2370 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -0.7110 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 -1.6920 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -0.1190 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.3550 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7420 0.8070 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 1.1820 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 1.6200 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -0.3440 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 0.0180 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.7060 1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -1.5160 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -1.2070 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 -2.3080 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -1.9460 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 94-12-2 > -2.33 $$$$ O=C(NN)Nc1ccccc1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -3.1000 -1.3680 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -0.6760 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 0.6440 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 0.9380 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 1.2380 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 2.2520 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 0.9690 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -1.2510 0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -2.2640 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -0.6670 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -1.4500 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -2.4760 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -0.8980 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -1.5060 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 0.4180 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.8440 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 1.1780 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 2.1910 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 0.6370 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 1.2470 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 537-47-3 > -2.33 $$$$ Oc1c(cccc1)C(OC)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.1870 -2.3860 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -3.0520 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -1.1910 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -0.1020 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 1.1200 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 1.9670 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.2480 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 2.1950 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 0.1610 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 0.2710 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -1.0630 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 -1.8970 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 -0.2260 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 0.3020 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.7540 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 1.7150 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 0.9020 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.0070 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -0.7240 1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 119-36-8 > -2.34 $$$$ Oc(c(Cl)cc(Cl)c1)c1Cl Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5240 0.0790 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -0.8460 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 0.0680 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -1.1410 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -2.6410 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -1.1460 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.0850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 0.0690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 0.0710 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 1.2810 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.2200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 1.2780 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 2.7920 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 88-06-2 > -2.34 $$$$ Tingjun 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 1.0830 0.3230 4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -0.4580 5.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 1.0680 4.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 0.7940 4.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -0.2880 2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -1.1220 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -0.7700 2.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.7140 1.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3140 1.8690 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 2.5370 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 2.4860 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 1.3740 1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 2.2360 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.8080 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.5110 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 0.3440 0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.2440 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.3470 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -0.7270 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 0.7950 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 0.0780 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 2.1560 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 2.5060 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 3.0640 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 4.1290 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 2.6180 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 3.3800 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -0.0750 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.1200 0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -0.6780 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -0.7090 -0.2880 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 9 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 10 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 12 15 1 0 0 0 0 15 29 1 0 0 0 0 15 16 2 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 31 2 0 0 0 0 29 30 1 0 0 0 0 M END > 77-21-4 > -2.34 $$$$ Nc1c(CC)cccc1CC Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -0.0710 1.6370 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.9780 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 2.0340 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 0.2390 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.4200 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.2940 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.4060 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.0840 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 0.8650 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 0.0770 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.3530 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.6040 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -1.7910 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.3090 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.5060 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -3.5630 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -1.8590 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -2.4290 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.4890 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.1520 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.8060 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -0.6180 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.9180 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 0.2670 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 1.7530 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 1.3280 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 579-66-8 > -2.35 $$$$ O=C(OCC)c1ccccc1C(OCC)=O Tingjun 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -0.7920 1.5170 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.3910 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -0.0810 0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 0.8890 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 1.7510 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 1.2240 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 0.2330 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.1350 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 0.9400 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8840 -0.6340 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.6680 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.9500 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.1680 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -2.9690 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 -3.9640 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.7180 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -3.5200 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.4450 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -1.2690 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.4120 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 0.8820 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 1.6500 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 1.3650 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 1.9390 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 0.3140 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.8170 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 2.8580 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 1.7260 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 1.2080 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.2300 2.3000 O 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 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 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 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 84-66-2 > -2.35 $$$$ O=C(c1ccc(O)cc1)OCC Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 1.2130 -2.0740 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -0.9130 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 -0.5140 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.8200 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.6130 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.1490 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 2.1780 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 0.1450 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 0.5050 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 -0.3040 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 -1.1880 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -1.9730 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5240 -1.5170 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -2.5560 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 0.1830 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -0.1010 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -0.6230 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -0.7270 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 1.2170 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 1.8590 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8440 1.0580 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 1.7610 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 120-47-8 > -2.35 $$$$ CCCCCCCC=O Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 3.1260 -0.8960 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.7860 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -0.8740 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -1.0020 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.3800 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.3260 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 1.2210 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.6810 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 1.6230 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.8600 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.4150 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.1040 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -1.3170 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.7970 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -1.6390 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -1.1820 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 0.3250 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -0.0830 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 1.1060 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 0.9720 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.8050 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 1.3860 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 0.0400 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.4690 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 -1.1000 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 M END > 124-13-0 > -2.36 $$$$ C#CCCCC Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 2.7830 0.8020 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 1.4930 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 0.0270 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.9100 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -0.5940 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.8950 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -1.0500 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.7940 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -1.4600 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 0.2410 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -0.0040 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.9500 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 0.9140 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.2140 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 1.7520 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 1.3130 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 693-02-7 > -2.36 $$$$ O=C(NC1CCCCCCC1)N(C)C Tingjun 3D 36 36 0 0 0 0 0 0 0 0 1 V2000 2.4490 -1.5000 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -0.3720 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 0.1690 -0.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 1.1550 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 -0.5740 -1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -0.9930 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 0.3520 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.9270 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -0.2400 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 1.3840 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 1.7610 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 2.2610 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 0.9520 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 1.7730 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 0.8580 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.3350 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 -0.3210 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 -1.1960 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.5030 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 0.4290 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.7260 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.6390 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -1.5480 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 -2.5840 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -1.7910 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -2.6040 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5840 -2.1780 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.4740 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 1.5590 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 1.1710 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3790 2.3750 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 1.9570 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.0210 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -0.6970 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 0.8250 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -0.5610 1.2650 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 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 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 26 1 0 0 0 0 28 29 1 0 0 0 0 28 33 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 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > 2163-69-1 > -2.36 $$$$ CSc2c1nccnc1ncn2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.2730 0.7770 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 1.5430 -0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 0.6430 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -0.1570 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 1.3180 0.6040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -0.0330 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.2230 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 1.4740 0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 1.5510 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 2.5460 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 0.4200 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 0.4770 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.8200 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.9400 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -2.1760 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.2850 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -3.2880 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -1.2730 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > 6966-78-5 > -2.36 $$$$ S=C2N=CC1=C(N2)N=CC=N1 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 4.0220 -0.7580 0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.1290 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 1.2240 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 1.6420 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 2.7270 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 0.7580 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -0.6000 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -1.0190 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 -2.0150 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -1.5160 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.0030 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -1.7270 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.3680 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 0.7560 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.2920 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 16878-76-5 > -2.36 $$$$ CCOc1ccc(NC(C)=O)cc1 Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 4.2510 -0.5150 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 -1.3290 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -0.9480 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -0.1270 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.5850 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 1.3730 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.0380 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.0330 -0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.1270 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.9700 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.9790 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 0.7670 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 1.6490 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -0.5230 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 -0.8410 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -1.8280 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -0.1120 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 1.3760 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 1.6380 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9460 1.6960 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 1.8980 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -0.7110 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -1.6160 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -2.6340 -0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -1.4190 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -2.2700 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 25 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 62-44-2 > -2.37 $$$$ CCCCBr Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 1.4410 -0.7580 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 -1.3860 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -1.3860 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.0210 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -0.1550 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -0.9580 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 0.3470 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 0.8700 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.3180 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 1.6840 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 0.3320 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 1.1460 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -0.2100 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -0.8660 0.3620 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 109-65-9 > -2.37 $$$$ Clc1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.0580 0.0000 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -2.1560 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.2090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -2.1490 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 0.0000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 0.0000 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.2100 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 2.1500 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 1.2110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.1550 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 108-90-7 > -2.38 $$$$ BrC(CCl)CBr Tingjun 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.1670 2.2130 0.5970 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 0.4530 -0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6590 0.6450 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.0110 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -0.8750 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.7920 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.4350 0.9490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.5370 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.5660 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.4810 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 -0.2200 0.3420 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 96-12-8 > -2.38 $$$$ N#Cc1ccccc1C#N Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8910 -2.0800 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.4560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -0.7000 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -1.3960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -2.4840 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.7000 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 -1.2420 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 0.6940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 1.2350 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 1.3970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 2.4860 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 0.7040 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 1.4610 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 2.0820 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 M END > 91-15-6 > -2.38 $$$$ Oc1c(cn[nH]2)c2ncn1 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -1.8310 -1.9250 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.5890 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 -0.6820 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -0.4730 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.2150 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.2880 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.4350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 0.8140 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.6060 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.8440 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 1.9370 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.6040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 2.4320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.3700 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 M END > 315-30-0 > -2.38 $$$$ ClCc1ccccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.0920 -0.1360 0.9650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.1120 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.6600 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 1.0830 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 0.0450 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 1.2160 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 2.1910 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 1.1440 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 2.0550 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -0.0940 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.1490 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -1.2630 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -2.2300 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -1.1950 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -2.1180 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 100-44-7 > -2.39 $$$$ Oc(cccc2)c2c1ccccc1 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.9660 -2.2570 0.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.1600 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -1.0240 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.9590 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -1.8510 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 0.2500 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 0.3020 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 1.3910 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 2.3340 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 1.3280 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.2290 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.1180 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.0840 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.5160 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.9430 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -0.5660 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -1.0320 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.0190 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -0.0600 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 0.5860 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 1.0160 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.6400 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 1.1110 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 90-43-7 > -2.39 $$$$ CSc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7590 -0.0870 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 -0.0500 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -1.0680 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.6940 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 0.1790 -0.9900 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 0.0960 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -1.1380 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -2.0640 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -1.1940 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -2.1550 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -0.0170 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.0600 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 1.2160 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 2.1340 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 1.2730 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 2.2420 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-68-5 > -2.39 $$$$ ClC(Cl)CCC Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -1.8190 1.8480 -0.1990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 0.1480 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.1360 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 -0.7140 0.2010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.5530 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 -1.6000 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -0.5780 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 0.0590 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.5690 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 1.0480 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.1690 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.7910 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 0.4820 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 0.9160 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 541-33-3 > -2.4 $$$$ O=C(c(cc1)ccc1OC)OC Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 2.8300 1.7920 -0.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 0.7150 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 0.4640 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 1.3680 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 2.2090 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 1.2020 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 1.9030 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.5980 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -1.2820 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.7650 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -1.5980 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 0.1530 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 0.0470 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6660 0.2080 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -0.6690 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 0.3020 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 1.1180 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.2780 -0.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -1.3570 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -1.0450 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -2.1930 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -1.6950 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-98-2 > -2.41 $$$$ Cc1nnc(NS(=O)(c2ccc(N)cc2)=O)s1 Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 4.4950 1.6180 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 2.3340 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 1.0230 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 2.1860 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 0.7380 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.6510 1.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 -0.2810 1.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 -0.8550 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -1.8480 0.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.0750 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -2.5540 -0.2320 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -3.7470 0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.2510 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -0.1420 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 -0.0880 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 0.9620 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 1.8280 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.9850 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 2.1750 0.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 2.8740 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 2.0900 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -0.1560 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9220 -0.1850 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -1.2650 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -2.1010 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -2.6290 -1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -0.2880 -0.9310 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 11 26 2 0 0 0 0 13 24 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 144-82-1 > -2.41 $$$$ O=N(c1ccc(OC)cc1)=O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -3.9650 1.0740 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.0260 0.0050 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8490 0.1370 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 -1.0250 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -2.0150 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -0.9190 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.8320 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 0.3470 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.5980 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.5350 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.0830 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.1630 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -1.1900 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.4970 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 2.4760 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.4020 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 2.3150 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 -1.1100 0.0660 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 2 1 M CHG 1 18 -1 M END > 100-17-4 > -2.41 $$$$ Cc1c[nH]c2c1cccc2 Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 2.4230 -1.3080 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -0.9590 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -2.0160 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -1.8330 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -0.1740 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 1.1680 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.6660 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.8900 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 2.9010 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 1.0500 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 -0.2570 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -1.3210 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -2.3500 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 -1.0440 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -1.8620 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 0.2700 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 0.4660 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.3440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.3670 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 83-34-1 > -2.42 $$$$ CC(C)CBr Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.1710 -1.4370 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4180 -1.4920 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -1.8990 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -2.0460 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 0.0130 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -0.0010 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 0.8200 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.2220 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 1.6950 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.1890 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 0.6770 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 1.7550 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 0.5040 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -0.0010 -0.2800 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 78-77-3 > -2.43 $$$$ S=C(NC(C)=C1)NC1=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.3650 -0.5110 -0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 0.0270 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -0.8420 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -1.8360 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -1.5040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -2.1610 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -1.0880 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 -2.1120 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 0.8740 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 1.2520 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.3620 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 2.0340 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 1.8680 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 3.0660 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 56-04-2 > -2.43 $$$$ Nc1ccc(S(Nc2nccs2)(=O)=O)cc1 Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 3.8290 -1.1370 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 -0.7020 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -1.0330 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -0.5100 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.4670 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 0.6650 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.2320 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 2.0060 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 1.0280 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 2.1250 0.2140 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 1.4040 -0.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 1.5640 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.1210 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.2190 0.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -1.5960 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -2.0750 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -2.2590 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -3.3160 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -1.1290 -1.6010 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 2.1660 1.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 3.3320 -0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 0.0680 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -0.0720 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -0.6990 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.4290 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 24 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 72-14-0 > -2.43 $$$$ O=C(C(S(=O)(CCO2)=O)=C2C)Nc1ccccc1 Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -1.2150 3.0780 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 2.0120 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.7480 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 0.4420 -1.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 0.1060 -2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 -1.0360 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -0.7480 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -1.4900 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.9430 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -2.9050 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -2.1470 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -1.3650 1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 1.4710 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 -0.1160 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.1350 2.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -0.0990 3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 -0.5060 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.1720 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 2.0240 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1230 2.9420 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 1.0000 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.2100 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 2.1400 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.2030 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 0.3660 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -1.0070 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -1.7920 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -1.2000 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -2.1260 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.1950 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -0.3720 -1.4270 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 19 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 14 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 19 21 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 > 5259-88-1 > -2.43 $$$$ O=N(c1cc(C)ccc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.5940 0.5900 -0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -0.2380 0.0040 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3650 0.1550 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -0.8310 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -1.8830 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.4530 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -1.4750 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -2.4940 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -1.3910 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -1.3300 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 0.9080 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 1.2210 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 1.8800 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 2.9290 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 1.5110 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 2.2800 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -1.3780 0.4060 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 2 1 M CHG 1 17 -1 M END > 99-08-1 > -2.44 $$$$ O=S(c1ccc(N)cc1)(Nc2nc(C)c(C)o2)=O Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.2760 2.7630 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 2.7680 0.2250 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.4360 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 0.9090 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 1.3740 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.2860 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.7270 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 -0.9390 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -2.2520 -0.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 -2.8850 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -2.4880 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.3880 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -0.9020 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.7970 1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 1.1690 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 2.3460 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 2.9550 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 1.2450 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 0.4200 0.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.5380 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.6520 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.2790 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -2.2160 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -2.3430 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 -0.2470 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 -0.8570 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5600 -1.6610 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 -0.1100 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -1.2770 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.8880 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 3.9780 -0.3920 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 16 1 0 0 0 0 2 31 2 0 0 0 0 3 14 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 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 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 30 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 30 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 > 729-99-7 > -2.44 $$$$ n(cc(c(n1)O)C)c1S Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.5260 -1.0550 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.2700 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 -2.3150 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -0.2570 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 1.0140 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 1.3070 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 2.1140 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 2.8190 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -0.5270 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.4850 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 -0.5590 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.2440 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 0.2350 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 0.5210 0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 -0.7850 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 636-26-0 > -2.45 $$$$ CC(C(O)=O)Oc(ccc(Cl)c1)c1Cl Tingjun 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 2.1910 -1.6340 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -2.4270 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.5220 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 -1.9660 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -0.3290 0.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9440 -0.4520 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.7510 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.6700 1.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.4170 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 1.6200 -0.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 0.0630 -1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 0.1800 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -0.9800 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 -1.9540 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -0.8820 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -1.7840 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 0.3730 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 0.4840 0.7220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 1.5360 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 2.5080 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.4390 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 2.8890 -0.5650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 120-36-5 > -2.45 $$$$ O=C(O)c1c(Cl)c(N)cc(Cl)c1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.0820 -0.4960 1.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 -0.7800 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7650 -1.4430 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 -1.5630 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.4620 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.8600 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 2.1850 0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 1.1310 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 2.4430 0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 3.1490 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 2.5610 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.0580 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.2480 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -1.2560 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.5540 0.2600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -1.5270 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -2.5540 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 133-90-4 > -2.47 $$$$ O=C(N1C(C)(C)C)C(Cl)=C(C)NC1=O Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -0.3950 -2.1490 -0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.0780 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -0.0450 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -0.3280 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -0.3760 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.5690 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -0.5700 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -1.1620 -1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 0.7410 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.7030 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.9150 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 0.4350 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -1.6740 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -2.5460 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -1.7900 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.7340 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1600 -0.8030 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -2.1540 0.0950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 0.4720 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 0.9520 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 0.1400 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 1.5750 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 1.5530 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 1.4590 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 2.4250 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.2580 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 2.2100 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > 5902-51-2 > -2.48 $$$$ OC(C=Cc1ccccc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.1390 -1.0300 -1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -0.6140 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -0.3640 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 0.8370 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 1.5290 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 1.1950 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.1720 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 0.4680 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 1.0750 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 2.0530 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.4340 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 0.9100 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -0.8110 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -1.3010 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.4200 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -2.3870 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -0.7840 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -1.2660 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -0.6960 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 621-82-9 > -2.48 $$$$ O=C(CCl)N(C(C)C)c1ccccc1 Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -2.4780 0.6320 -1.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 0.9410 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 2.3590 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 2.4320 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 3.0400 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 2.8730 0.8490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 0.0180 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.4240 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -1.9740 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.6500 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 -1.3330 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -2.7120 1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 -1.1030 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -2.0590 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -1.9830 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -3.1210 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -1.5830 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.3130 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -0.4260 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -1.1910 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -0.1840 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 -0.7760 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 0.8140 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 1.0030 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 1.5650 -0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 2.3370 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 1.3120 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.8810 -1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 1918-16-7 > -2.48 $$$$ Clc1c(OCC(O)=O)ccc(Cl)c1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -0.3280 2.8310 -0.0730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 1.2520 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 0.1160 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 0.2290 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 0.0040 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 0.8500 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.9470 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.0770 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.0220 -1.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 0.1000 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.1900 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -1.1560 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -2.0350 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.2910 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 -2.2810 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -0.1570 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -0.3350 0.2930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 1.1180 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 1.9900 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 2 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 94-75-7 > -2.51 $$$$ Tingjun 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 3.6680 1.2330 1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.6640 1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -0.0140 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 0.4070 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 1.4050 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 1.5650 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -0.1650 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4730 0.1700 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -1.1630 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -1.6100 -3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -1.5930 -1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -2.8630 -2.7880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -1.0300 -0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -1.5250 -0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0070 -2.0720 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.4250 0.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -3.1010 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -0.3760 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3510 0.1230 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 0.6700 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 1.6420 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 2.6930 2.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 3.1950 2.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.6570 1.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1320 2.0470 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.4210 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 1.6060 -1.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 2.2810 -2.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 2.4300 -3.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 2.6760 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 1.1550 -2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.6400 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4160 0.2250 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 0.4880 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 0.1890 1.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3070 0.9380 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.1690 2.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -1.1860 3.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -0.8760 4.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -0.5360 4.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.2020 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 -1.7260 1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 -1.9800 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 -2.6790 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 -1.0570 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 2.8400 -0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.6540 2.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 2.2600 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.2520 1.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0360 0.0790 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.8640 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -1.6300 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -1.3810 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 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 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 49 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 46 2 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 35 1 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 49 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 M END > 127-33-3 > -2.52 $$$$ CC(C(C(NC1=O)=O)(C(N1)=O)CC)CCC Tingjun 3D 34 34 0 0 1 0 0 0 0 0 1 V2000 -0.2030 0.9310 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 1.7830 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 0.3070 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 1.3270 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 0.1190 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1470 -0.5980 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -0.7370 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.5020 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 0.6510 -0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.8020 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.1900 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 1.8890 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.2530 -1.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.3560 1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 0.8120 1.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 1.0640 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -1.0090 2.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -2.2710 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -2.5970 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -2.8250 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -2.7540 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -2.3890 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -3.8480 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -2.4600 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 1.0140 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 0.3950 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 1.7680 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 1.7770 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 2.3050 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 2.5560 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 0.8930 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 0.0810 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3040 1.4890 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 0.4470 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 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 18 1 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 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 17 2 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 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 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 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 76-74-4 > -2.52 $$$$ COc1c(O)cc(Cl)c(Cl)c1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.3430 -1.3660 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.8750 -0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 -1.3000 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -1.9340 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.0340 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.0890 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 1.4070 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 2.4470 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 2.0190 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.7060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 2.7430 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.6590 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 1.0700 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 -0.6690 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -2.0040 0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 -0.9610 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.9980 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 16 2 0 0 0 0 6 7 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M END > 2460-49-3 > -2.53 $$$$ CC=CCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.9400 0.6910 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 0.5740 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.1060 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.4270 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 -0.6370 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -1.3210 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.0470 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -2.0410 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.2840 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.9780 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 0.4710 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.3800 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.3610 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 0.9350 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.0850 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 646-04-8 > -2.54 $$$$ ClCc(cc1)ccc1F Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -3.0390 -0.1420 1.1510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 0.0620 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -0.7400 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 1.0120 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 0.0250 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.2020 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -2.1390 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 -1.2360 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -2.1820 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 1.2160 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 2.1790 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.1790 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 2.0950 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -0.0460 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -0.0820 0.5370 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 352-11-4 > -2.54 $$$$ Oc1c(cccn2)c2ccc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 1.8400 -2.0660 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.6560 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.7710 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.4370 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.3770 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -2.4450 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.9500 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.6600 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 0.4100 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.7940 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 1.3480 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 0.9350 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 1.8990 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 2.9490 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.5520 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 2.3260 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 0.2140 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4040 -0.0640 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 578-67-6 > -2.54 $$$$ COc1cc(NS(=O)(c2ccc(cc2)N)=O)nc(C)n1 Tingjun 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 -4.3100 0.7650 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 1.8320 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 0.6680 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 0.2230 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 0.2050 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 0.0640 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 1.1700 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.1850 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 0.8760 -1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 1.8770 -1.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 1.5100 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 2.5500 -0.2430 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 2.7750 0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 1.2490 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 0.2960 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 0.3680 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.7990 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.5700 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -0.9390 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 0.1060 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 0.0460 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.1980 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 1.9790 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -2.0820 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 -2.8660 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7650 -2.2250 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 3.6030 -0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.3600 -1.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -1.3640 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 -2.7660 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -2.7780 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -3.2900 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -3.3030 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.2040 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 28 2 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 14 1 0 0 0 0 12 13 2 0 0 0 0 12 27 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 2 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 3772-76-7 > -2.54 $$$$ Clc1cc(C)c(OC(C)C(O)=O)cc1 Tingjun 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 4.9380 -0.3790 -0.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 -0.2910 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 0.9490 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 1.8440 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.0410 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 2.3870 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 3.1640 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 2.6490 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 2.4010 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -0.1520 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.1640 0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 -0.0410 -0.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5380 0.9330 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.1750 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -2.1540 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -1.1050 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -1.1480 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -0.0670 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.8900 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.8070 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 0.5370 -0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.3820 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 -2.2820 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -1.4550 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -2.4150 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 22 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 93-65-2 > -2.55 $$$$ CC1=C(C(Nc2ccccc2)=O)CCCO1 Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.6790 -0.3600 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -0.1780 3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.2630 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 -1.4110 2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.0160 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.7330 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.9450 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.8690 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -2.7860 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 -0.7910 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -1.0290 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -2.0020 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.0110 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 -0.2110 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 1.2540 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4040 2.0510 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 1.4900 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 2.4680 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.4700 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.6930 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -3.0360 -0.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.3800 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -1.0560 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -0.5120 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 1.0600 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 1.2410 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 1.7380 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.3460 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 0.7110 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 2.3870 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 1.1540 1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 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 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 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 M END > 24691-76-7 > -2.56 $$$$ O=C(N1)NC(C(CCC(C)C)(CC)C1=O)=O Tingjun 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 4.7650 1.3200 0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 0.8490 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.6030 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 2.5760 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -0.4580 0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1700 -1.0050 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -1.0740 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 -0.2850 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.4840 1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.5220 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.3940 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.4450 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 0.1860 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 1.4740 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 0.4020 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.6910 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.9840 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -1.7320 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -1.3220 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -0.9710 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 1.4300 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 2.4380 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 1.4420 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 1.2120 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -0.9250 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -1.9760 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -0.4340 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -0.8720 -2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.3980 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 -1.3530 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 0.1570 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 1.1940 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 2.0000 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.2280 1.0860 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 32 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 34 2 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 33 2 0 0 0 0 M END > 57-43-2 > -2.57 $$$$ COc1cnc(NS(=O)(c2ccc(cc2)N)=O)nc1 Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -4.3800 1.4730 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 0.6000 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2400 2.1280 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 2.0390 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 1.0760 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 0.2670 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -1.1100 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 -1.6030 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.9210 0.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -1.2970 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -2.0690 1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -1.5350 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.4440 -0.3510 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.1810 -1.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 -1.1370 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 0.0510 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 0.1280 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 1.1930 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 2.1300 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4360 1.1540 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.0560 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.0980 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 -1.2140 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -2.1330 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 2.3610 0.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9920 3.0390 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 2.2280 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -3.7240 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 0.0190 1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 0.7850 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 1.8510 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 29 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 13 28 2 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 651-06-9 > -2.58 $$$$ CC(CCCCCCC)=O Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.8370 -0.5420 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 0.0000 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -1.0430 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -1.2770 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 0.4250 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -0.1550 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.6670 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.7550 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.0100 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -1.4010 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 -1.8880 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -0.2870 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -0.9950 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -0.0050 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.9730 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 1.4430 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 1.7080 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 0.7500 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7240 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 0.3760 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.1970 -0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -0.2580 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -1.2110 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.2500 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 1.2700 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -0.4120 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 0.2130 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 1.6380 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 821-55-6 > -2.58 $$$$ C1=CCCCC1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.6920 1.3990 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.3350 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 1.4220 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.3770 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.1800 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 0.2980 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 0.0620 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.0720 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.0870 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.9660 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.1100 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -2.0150 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -1.1690 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 0.1280 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 0.0010 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 0.2180 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 110-83-8 > -2.59 $$$$ OC(c1cc(Cl)ccc1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.4480 -1.4320 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -1.6640 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -0.4750 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -0.0890 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.0550 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0990 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.6590 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -1.8380 0.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 0.6820 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 0.9850 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 1.6420 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 2.6890 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.2580 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 2.0090 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 0.0450 0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 535-80-8 > -2.59 $$$$ CCc1cccs1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.1680 0.1170 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 0.1630 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 -0.8350 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.9250 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 0.2320 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -0.5830 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.1680 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 0.1640 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -0.9610 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -1.9690 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 -0.6370 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -1.3650 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 0.7230 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2450 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 1.6110 -0.1340 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 M END > 872-55-9 > -2.59 $$$$ Tingjun 3D 39 41 0 0 0 0 0 0 0 0 1 V2000 -2.8520 -0.0410 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 0.9840 1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 1.9060 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 1.2270 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 0.4350 1.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 0.7450 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.0260 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 2.8630 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.2390 -1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 3.2280 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 1.1830 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 1.3440 -3.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -0.0830 -2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.9130 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -0.2970 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -1.2950 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 0.7120 2.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 1.7920 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.3650 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 0.0030 2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -1.3900 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 -1.9800 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -2.0310 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -3.1100 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -1.2910 1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -1.7930 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2310 0.0910 1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 0.6660 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.7330 1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 1.8080 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -0.5370 1.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -1.4790 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -2.5090 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -1.3420 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 -1.1780 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 -2.0850 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -0.5290 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 -0.4610 -0.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 0.1280 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 31 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 15 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 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 20 29 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 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 91-75-8 > -2.6 $$$$ C(Cl)(Cl)C(Cl)(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.7290 -0.0010 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.0010 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 1.4490 0.1720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.4520 0.1710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.0010 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 1.4440 -0.3960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.0030 1.9940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 -1.4380 -0.3990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 76-01-7 > -2.6 $$$$ COc1ccc(C(C2CC2)(c3cncnc3)O)cc1 Tingjun 3D 35 37 0 0 1 0 0 0 0 0 1 V2000 4.2620 2.2990 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 2.4700 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 2.8420 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 2.6970 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 0.8960 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.3730 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -0.2760 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -0.3990 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -0.7140 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -1.1840 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -0.4970 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.7750 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5600 -2.1010 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -2.4480 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 -2.4680 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1280 -1.8050 2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -3.0100 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -3.2010 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -3.0430 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -4.2230 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 0.4080 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.3110 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -0.6470 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 1.3710 0.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 2.5790 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 3.4460 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 2.8180 -0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 1.7240 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.9470 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.9360 -2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -0.2470 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.0720 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 0.2410 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 0.5020 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.9790 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 34 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 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 28 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 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 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > 12771-68-5 > -2.6 $$$$ OC(CN1C(Sc2c1c(Cl)ccc2)=O)=O Tingjun 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 3.8440 -1.0970 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 -1.0150 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -0.5270 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.1060 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 0.8430 -1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.6270 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.7860 -0.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.1630 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 2.7400 0.3440 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 1.1010 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.1590 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -1.1840 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -2.4860 -0.5430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.5450 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -2.5870 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -0.5830 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.8800 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 0.7550 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 1.5100 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 2.9110 -0.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -0.5450 1.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 3813-05-6 > -2.61 $$$$ O=S(Nc1noc(C)c1)(c2ccc(N)cc2)=O Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.2690 2.7700 -1.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 2.6190 -0.1420 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 2.0740 0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 2.5670 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 0.9800 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.2490 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.7720 -1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -0.6400 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 -1.6540 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -2.3360 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 -1.1770 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -2.2450 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 0.4590 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 0.8200 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 1.2750 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.3420 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.5070 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 -0.8730 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -1.6110 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -1.1750 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -2.4270 -0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -3.1430 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.6250 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -0.1710 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -0.3500 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 1.0370 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7560 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 3.7430 0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 723-46-6 > -2.62 $$$$ NC(OCCCCCCC)=O Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 4.4030 -0.5600 0.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 -0.3020 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 -1.5180 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 0.4310 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.0440 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.0090 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -1.3420 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -1.8860 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -0.5080 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.3200 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.2440 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.7320 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 1.0770 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 1.5510 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 0.5380 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 1.5040 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 0.2660 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.5070 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -0.5380 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -1.5020 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.2740 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -1.0870 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -0.3360 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 1.0490 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 1.1400 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 1.1220 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 1.9010 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 1.5800 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 28 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 4248-20-8 > -2.62 $$$$ O=S(c1c2cc(Cl)c(S(N)(=O)=O)c1)(NCN2)=O Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 1.9650 -2.0640 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -1.1880 -0.3760 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.1890 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 1.1880 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 1.9650 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 3.0510 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 1.3610 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 2.3880 -0.5100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -0.0300 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -0.8060 0.0480 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -2.3870 0.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -2.6380 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 -3.0680 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.2910 1.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2310 -0.8640 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -0.8060 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -1.8920 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 -0.0730 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.2390 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 1.0130 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 0.6570 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 1.6090 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.8410 0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 2.6690 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.6880 -1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 25 2 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 58-93-5 > -2.62 $$$$ C12C(ON(=O)=O)COC1C(ON(=O)=O)CO2 Tingjun 3D 24 25 0 0 1 0 0 0 0 0 1 V2000 0.5420 -0.5150 0.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6740 -1.0100 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 0.2550 0.4560 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1910 0.7630 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -0.6430 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9150 -0.0710 -0.4820 N 0 3 0 0 0 0 0 0 0 0 0 0 4.1250 1.0880 -0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -0.8490 -1.0950 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1570 1.2530 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 2.1810 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 0.8460 -1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 1.5510 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 0.5310 0.9060 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7010 1.0160 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -0.2420 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1940 -0.7460 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 0.6390 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 0.0570 -0.4760 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6650 0.8060 -1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 -1.0830 -0.0580 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1410 -1.2500 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -2.1840 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -0.8620 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.5300 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 3 1 0 0 0 0 1 24 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 M CHG 1 6 1 M CHG 1 8 -1 M CHG 1 18 1 M CHG 1 20 -1 M END > 87-33-2 > -2.63 $$$$ O=C(c1ccc(N)cc1)CC Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 1.9790 1.8770 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5870 0.7550 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.4760 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 -0.8120 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.6930 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 -0.9950 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -2.0040 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.0960 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.0790 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.9830 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 0.6930 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.3830 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 2.2500 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 1.5760 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 2.5920 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.3200 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -1.1320 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 0.1360 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.8520 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -1.3160 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 -1.6010 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.0460 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 70-69-9 > -2.63 $$$$ CC(Cl)CCC Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 -1.4600 1.2990 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 1.3160 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 1.8030 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 1.8970 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.1270 0.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9320 -0.1030 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.9900 0.2900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -0.9180 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -1.9420 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -1.0060 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.3300 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -0.9950 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.6350 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.1670 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -1.1090 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 0.1450 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.5950 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 625-29-6 > -2.63 $$$$ C1CCCC1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.6130 1.0870 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 1.1780 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0710 1.9650 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -0.2120 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.4000 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -0.1980 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -1.2460 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -1.5160 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -2.1660 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.5550 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.7680 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -0.9110 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 0.9370 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 1.5380 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 1.2670 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 287-92-3 > -2.64 $$$$ CN(CCN(c2ncccc2)Cc1ccccc1)C Tingjun 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 0.4030 4.0210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 4.5020 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 4.5220 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 4.2120 0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 2.5830 -0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 1.9470 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.9940 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 2.5520 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 0.5180 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 0.4690 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.3610 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -0.5570 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.8340 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.5250 -1.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 -1.7940 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -2.3490 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -1.4110 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6740 -1.6570 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -0.6990 1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 -0.3750 2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -0.4070 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 0.1340 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.8180 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -2.6840 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 -2.0300 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -1.7340 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -1.8500 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.0450 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -1.6680 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.7340 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2350 -1.3790 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 -1.2250 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -1.3030 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -1.1020 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -1.4790 -1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.3940 -2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.9410 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.4360 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 1.9550 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.9070 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 37 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 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 23 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 91-81-6 > -2.64 $$$$ CN(C)CCN(c2ccccn2)Cc1cccs1 Tingjun 3D 37 38 0 0 0 0 0 0 0 0 1 V2000 -1.7360 2.8880 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 2.4090 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 3.9290 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 2.8880 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 2.1600 -0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.8220 -1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 2.8440 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 3.8520 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 2.2680 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5700 2.0640 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 1.8200 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 3.0400 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 1.0030 1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.1170 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.1960 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -0.3580 0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -0.8910 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.0880 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -2.6280 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.5840 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -3.4960 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.8890 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -2.2510 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9610 -0.7090 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -0.1180 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.2010 0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.2750 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.1920 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.8300 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -1.6350 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 -0.9870 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -0.0900 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.6270 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 -1.2790 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -2.7410 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4630 -3.3980 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -3.0310 0.9520 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 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 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 27 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 M END > 91-80-5 > -2.64 $$$$ Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 3.5180 -0.6040 -0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -1.2050 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.4520 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 1.4900 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 2.3490 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 1.1190 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.8780 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 3.1380 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 3.8330 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 3.5120 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 4.4850 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 2.6350 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 2.9470 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.3680 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 0.4760 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1990 0.7560 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -0.7920 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -1.4880 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -1.1770 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -2.1640 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.3030 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 -0.6510 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 0.9780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 0.4930 1.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 24 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 M END > 86-87-3 > -2.65 $$$$ CC(C)N2C(c1ccccc1NS2(=O)=O)=O Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -3.1710 0.3490 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -0.6810 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 0.9790 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 0.4100 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.8170 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 1.9030 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.5660 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 1.1300 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2480 -0.4930 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.8820 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.2280 -0.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 1.0980 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 0.4900 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.3140 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 2.3780 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 0.7800 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 1.4210 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.5740 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.9860 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 -1.3990 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -2.4500 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -0.8740 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -1.7360 -0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -2.7350 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.4120 0.2540 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -1.5140 1.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -2.2120 -0.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 2.3190 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 2 0 0 0 0 M END > 25057-89-0 > -2.68 $$$$ C=CCCC=C Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.7410 1.0120 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.1090 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 1.7240 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.0640 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0400 -1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -1.0040 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.9810 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.9660 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.0080 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -1.9710 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1700 -0.9860 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 0.0630 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.0360 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.0170 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 1.1190 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 1.7330 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 592-42-7 > -2.68 $$$$ C=CCCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 2.2590 -0.3680 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 0.1670 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.1240 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.1140 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -0.6760 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 0.9340 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 1.3180 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 1.7920 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.4430 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.2740 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 0.1530 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 -0.7260 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -0.4920 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -0.9500 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -1.6320 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 109-67-1 > -2.68 $$$$ Tingjun 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.6390 -0.7230 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.9950 -1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -0.9160 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 -0.6380 -3.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -1.1910 -3.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -1.1330 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 -1.5420 -2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3160 -1.7660 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.6320 -0.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -1.3640 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -1.4550 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -1.7370 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.1920 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -1.2750 2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -0.8280 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 -0.5600 1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.6300 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.2000 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 0.0130 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.1190 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.1590 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.3690 -1.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 230-46-6 > -2.68 $$$$ CC(Nc1ccc(N(=O)=O)cc1)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.3390 -1.2400 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -1.4500 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -2.0150 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -1.2660 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 0.1260 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.3630 -0.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 1.2970 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.3260 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.5180 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.4670 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.4670 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 2.3800 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 0.2240 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 0.1380 0.3670 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9620 1.1840 0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -0.9850 0.4310 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4560 -0.9510 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -1.9150 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -0.8940 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -1.8030 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 1.0310 0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M CHG 1 14 1 M CHG 1 16 -1 M END > 104-04-1 > -2.69 $$$$ ClC(C(C)(Cl)C)C Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 2.0510 -1.0570 -0.2460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.2300 -0.6320 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8460 0.2930 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -0.1310 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -0.1850 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -0.9380 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 0.7760 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 -0.4430 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 1.1340 -0.7200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.4680 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.4760 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.3160 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.6630 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 1.5500 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 1.5180 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.7780 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 2.3960 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 4 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 507-45-9 > -2.69 $$$$ CC(Cl)C(Cl)C Tingjun 3D 14 13 0 0 1 0 0 0 0 0 1 V2000 1.2000 -1.5510 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -2.3650 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.5660 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.7850 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.1950 0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5490 -0.2130 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 1.0380 0.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 0.1750 -0.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5790 0.1110 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -1.0110 0.1470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 1.5680 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 1.6930 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 2.3530 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.7480 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 7581-97-7 > -2.7 $$$$ Nc(cc2)ccc2c1ccc(N)cc1 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.9880 0.0450 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -0.8090 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4680 0.4700 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -0.0460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -0.9120 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -1.5990 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -0.9150 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -1.6190 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 0.8840 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.6220 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 0.8910 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.6240 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.0140 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.0060 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.8980 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.6360 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -0.8850 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -1.6210 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 0.0480 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 -0.0380 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -0.4500 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4380 0.8140 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.9130 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.6030 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.9110 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 1.6120 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 92-87-5 > -2.7 $$$$ O=C(O)CCCCCCCCCCN Tingjun 3D 37 36 0 0 0 0 0 0 0 0 1 V2000 4.9140 -1.7560 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.5450 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 0.1210 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 1.0860 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1210 0.3660 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.2260 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7280 1.0940 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 1.0870 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.7930 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 1.6930 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.1640 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 0.7760 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -0.4790 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.7290 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.4320 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -1.3540 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 0.0170 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -0.7110 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.6950 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 0.8180 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 1.3170 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 1.6260 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 0.0050 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 0.6880 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 -0.3960 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.1540 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -1.6910 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.8830 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -0.7540 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -1.6640 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -0.3520 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 0.2610 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1890 0.4750 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 1.2100 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 -0.2360 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 0.4800 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7660 -0.4070 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 M END > 2432-99-7 > -2.7 $$$$ CCCCCCC(OCC)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 3.9390 -0.5560 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -1.4820 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -0.2800 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 -0.7680 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 0.5600 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 0.2250 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 1.4020 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.0690 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.8830 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 1.5230 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.0190 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.5110 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.7180 -1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.7320 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -1.4350 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -1.3510 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.1390 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.4710 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.6990 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.1540 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 0.7290 -0.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -0.5630 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.8600 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -1.3350 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -0.4510 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1150 0.3600 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -1.3840 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -0.2220 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 2.3360 0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 106-30-9 > -2.71 $$$$ c1cc(OCC)ccc1C(=O)OCCN(CC)CC Tingjun 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -1.3410 -1.3150 1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 -1.2060 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.6540 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -0.0640 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -0.7090 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 0.0500 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 1.4590 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2760 1.9820 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 1.7520 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 1.9100 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 1.5730 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 3.0000 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 1.4940 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -1.5120 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -1.5610 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1190 -2.1810 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -2.7590 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -2.0510 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -2.5950 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 -3.2120 -1.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -2.1940 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.1150 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -2.0660 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -3.0290 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 -0.8710 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.7880 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.0560 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.3870 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.8550 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 1.6970 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0650 0.0800 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 1.2840 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.1010 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9580 1.6390 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 0.4570 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 1.4540 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 2.4230 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 1.5370 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.2350 -1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 1.1560 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 2.0790 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.3320 -2.2460 H 0 0 0 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 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 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 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 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 36 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 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > 94-23-5 > -2.71 $$$$ Oc1ccc(C(OCCCC)=O)cc1 Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 5.3650 0.3410 -0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6580 1.0190 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.0900 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 0.9270 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 1.8050 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.6180 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 1.2500 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 -0.5200 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -0.9330 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.0790 0.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.8190 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 1.7530 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 1.1040 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 0.0340 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 0.6730 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -0.8170 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -0.5180 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -1.0420 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -1.2680 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 0.5520 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 1.3530 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 0.1120 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 0.9920 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.1090 1.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.3510 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -2.2500 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.0370 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -1.6770 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 27 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 25 2 0 0 0 0 8 9 1 0 0 0 0 9 24 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 94-26-8 > -2.72 $$$$ OC(c1ccccc1I)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5210 -0.3340 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.4470 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.2560 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 -0.0730 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.2290 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -2.2140 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 -1.1220 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -2.0180 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 0.1360 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2680 0.2190 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 1.2890 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 2.2580 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.1870 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 2.9660 -0.0910 I 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.3600 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 88-67-5 > -2.73 $$$$ O=C(N(c1c(C)cccc1CC)C(C)COC)CCl Tingjun 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 0.3890 -2.4610 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -1.4550 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.2440 -0.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -0.2940 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 0.1080 -1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 0.5990 -2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 0.0690 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.4290 -3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 1.6760 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 0.0720 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 0.4000 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -0.3890 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6820 -0.4120 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -0.8260 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -1.1900 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.7910 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.2790 1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -0.9090 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -0.8530 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -2.7970 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 -3.2600 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -3.0980 2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -3.2070 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.0400 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1460 0.7510 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 1.6890 -1.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 2.2690 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 2.3820 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.9590 -2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 2.1270 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 3.0780 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 2.3330 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.7550 1.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.9960 2.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 3.0650 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.6790 3.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 1.4190 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -1.5230 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -2.2540 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -0.5790 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -2.0710 0.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 38 1 0 0 0 0 2 3 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 16 2 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 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 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 30 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 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 M END > 51218-45-2 > -2.73 $$$$ CCCCCCl Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 1.9140 -0.0400 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 0.4960 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.7860 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.5660 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.9400 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 1.4390 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 1.7280 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.2930 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 1.0820 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.1340 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 -0.8080 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -1.1740 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -1.6660 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -0.3990 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -1.2480 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -0.0810 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.9250 0.1510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 543-59-9 > -2.73 $$$$ O=C(N1C)NC(C(C2=CCCCC2)(C)C1=O)=O Tingjun 3D 33 34 0 0 1 0 0 0 0 0 1 V2000 4.4150 -0.6140 0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -0.5110 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.6860 0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 1.8890 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 1.6920 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 2.7090 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 2.1910 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.6160 0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -2.4400 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -1.6410 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.4360 -0.6280 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9160 -0.2220 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -0.3240 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -0.5540 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.1470 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 0.7780 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 -0.9660 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -0.0950 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 0.3270 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -1.1120 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 0.7260 1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 1.7590 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 0.7690 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 0.1260 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 0.8370 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.7820 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.7430 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.8650 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -1.6710 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 0.0680 -2.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 0.8460 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 1.9570 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -2.6230 0.4440 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 31 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 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 33 2 0 0 0 0 11 27 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 24 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 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 M END > 56-29-1 > -2.74 $$$$ CCCCCCCCC(O)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -3.6730 -1.0070 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -1.1900 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 -1.8800 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2410 -0.9240 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.2650 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 0.1420 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 1.0790 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 0.6810 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 1.6280 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.9000 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.3450 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.0720 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 -1.2320 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -0.7930 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.5340 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.3270 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 0.3300 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.1160 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 0.9930 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 1.1830 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.9430 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 1.7360 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.3950 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 1.0740 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -0.3100 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -0.3780 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3490 0.4010 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9420 -0.2100 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 -1.5740 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 M END > 112-05-0 > -2.75 $$$$ O=C(c(nc(Cl)c(Cl)c1N)c1Cl)O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.9610 -1.2620 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -0.8600 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -0.6240 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -1.7430 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -1.5530 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 -3.0320 -0.0620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.3030 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.1300 -0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 0.8460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 2.1330 -0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 2.2030 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 2.8940 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 0.6690 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 2.0540 -0.2140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -0.5610 1.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.7320 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 1918-02-1 > -2.75 $$$$ C(C2)(C=C)C1CC(C(O)c3ccnc4c3cc(OC)cc4)N2CC1 Tingjun 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 -3.2370 0.7080 -0.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3090 0.8180 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 -0.4080 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0880 -0.8560 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.0370 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 2.1000 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 2.8560 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 2.5170 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 1.8650 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 3.5560 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 0.2020 1.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7200 0.8940 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 -0.0110 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 0.9640 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -0.5360 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -0.8030 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5830 -0.1160 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2910 -1.8770 -0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0600 -2.5220 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -2.6960 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -2.6500 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -1.6560 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -2.8770 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -3.8260 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9120 -2.9080 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -3.8500 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 -1.8070 0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -0.6220 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.4510 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.8950 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 1.0920 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0280 2.0000 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6720 3.3470 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 3.5820 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 3.0350 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 4.6490 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 3.3370 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3930 1.7810 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0840 2.6180 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 0.4820 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 0.3140 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -1.4740 -0.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -2.1650 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -2.7130 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -2.9360 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 -1.1750 1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 -1.1050 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -1.5340 2.5310 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 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 42 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 12 1 0 0 0 0 11 46 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 40 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M END > 130-95-0 > -2.76 $$$$ S=C2C1=C(N=CN2)N=CC=N1 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 2.2350 -2.2950 -0.0080 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.7970 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.5540 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 0.7770 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 1.8720 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 1.6100 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 2.4090 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 0.3420 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.2170 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 1.0890 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.0400 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 0.2880 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -1.2810 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -2.1080 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.6100 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 M END > 65882-61-3 > -2.77 $$$$ c12c(cccc3)c3ncc1cccc2 Tingjun 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 0.6660 0.2410 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.2450 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 1.4170 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 2.4050 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.3550 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 2.2700 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 0.1230 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6700 0.0650 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -1.0420 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 -2.0050 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -1.0100 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -2.1860 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 -2.1630 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -3.1470 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3410 -1.0030 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -1.0680 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -2.0240 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.0990 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 0.0450 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 1.3340 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 2.2460 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 1.4070 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 2.3980 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 229-87-8 > -2.78 $$$$ Clc(c(C)cc(O)c1)c1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.7530 -0.0760 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -0.0580 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.1810 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 2.5000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 2.5640 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 2.6280 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 3.3420 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 1.1820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 2.1240 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.0230 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -0.0470 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 0.8660 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -1.2420 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 -2.1600 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -1.2800 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -2.6150 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -2.7340 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6680 -2.7090 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 -3.4450 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 88-04-0 > -2.8 $$$$ Cc1c(C)cccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.5090 1.5060 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 1.5460 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.0730 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 2.5320 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.7050 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -0.7070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 -1.4910 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -1.1420 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -2.5570 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -1.3940 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.3970 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -2.4840 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -0.7050 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 -1.2530 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 0.6860 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 1.2250 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.3850 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 2.4720 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 95-47-6 > -2.8 $$$$ O=C(NCc2ccccc2)Cn1c(N(=O)=O)ncc1 Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 0.7490 2.4380 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 1.9610 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 1.6910 -0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 1.3320 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.7820 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 2.4670 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 2.2160 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.4490 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.4280 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 1.3560 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -0.7820 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -0.7890 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.9870 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -2.9290 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -1.9820 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 -2.9190 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.7780 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -0.8190 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.6480 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.2540 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.9040 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 0.2390 -0.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.8710 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.8740 1.7750 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7410 0.2190 2.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.9750 2.3320 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6220 -1.9900 -0.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -1.5920 -1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -2.3140 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 -0.2200 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.4370 -2.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 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 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 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 M CHG 1 24 1 M CHG 1 26 -1 M END > 22994-85-0 > -2.81 $$$$ CN2C(ON(C2=O)c1ccc(c(Cl)c1)Cl)=O Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.8040 -1.2070 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 -0.6900 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.3380 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -2.1880 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -0.4060 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 0.9540 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 1.3630 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.1830 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.8930 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -2.0800 -0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 0.2930 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.5610 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 2.4620 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 1.6990 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 2.6970 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 0.5710 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.6990 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -2.1410 0.1240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.8370 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.8360 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 0.8140 0.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 1.7160 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 22 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 20354-26-1 > -2.82 $$$$ Cc1cc(C)ccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.5190 -0.8810 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -0.4260 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.8660 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -1.9240 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.1360 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -0.8220 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -1.9090 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.1260 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -0.8810 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -1.6230 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -0.2130 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -1.3910 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.2740 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.8360 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 1.9630 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 3.0480 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.2630 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 1.8150 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 108-38-3 > -2.82 $$$$ OC4C13C(C5N(C(O)C6CC)C(C4C6C5)C3)N(C)c2c1cccc2 Tingjun 3D 50 55 0 0 1 0 0 0 0 0 1 V2000 1.1510 -2.6630 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -3.1150 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.3850 -0.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6750 -0.7710 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.6700 0.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9940 0.8670 0.6660 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2830 1.2550 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.0630 0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8080 2.0770 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 0.0380 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -0.0960 1.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8940 -0.8590 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 1.1120 1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 1.4250 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -0.5070 0.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5240 -1.5330 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.3630 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1360 0.2830 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 1.4230 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -0.0470 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1080 -1.1110 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 0.5190 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 0.1590 -2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -1.1500 0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2160 -1.9930 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -1.6710 -0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3910 -2.6990 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.5670 -0.8960 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1930 -0.8210 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 0.8270 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 0.9360 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 1.6190 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 -1.4290 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -0.7670 2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.4550 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.5130 -0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.9640 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 3.4380 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 3.2860 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 3.3390 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 0.7580 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 -0.4970 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -1.3880 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -2.3690 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.0030 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 -1.6830 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 0.2450 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 0.5250 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3510 1.1280 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 2.0870 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 5 1 0 0 0 0 5 33 1 0 0 0 0 5 42 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 36 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 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 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 41 49 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 M END > 4360-12-7 > -2.82 $$$$ O=S(c1ccc(N)cc1)(c2ccc(N)cc2)=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 0.5000 -3.3310 1.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 -2.6040 -0.0200 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 -1.5270 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -1.1200 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -1.5880 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 -0.0440 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 0.2800 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 0.6570 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 1.7300 -0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 2.1570 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 2.4230 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 0.1570 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 0.6150 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.9020 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -1.1900 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.3520 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.6800 1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -1.1100 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 0.6160 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.1820 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.2210 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 2.5830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 3.0400 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 2.9950 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 0.4460 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 0.8880 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -0.8550 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.4010 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -3.2860 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 2 29 2 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 80-08-0 > -2.82 $$$$ CC(Nc1ccc(Cl)cc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.4740 -1.2890 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -1.4580 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 -1.5310 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -1.9480 0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 0.1490 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 0.8670 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 1.8530 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 0.5180 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 1.5780 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 2.5950 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 1.3490 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 2.1840 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 0.0570 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -0.2280 0.0750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -1.0050 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -2.0130 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -0.7740 0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -1.6210 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 0.7160 0.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 539-03-7 > -2.84 $$$$ Cc1nc(NS(=O)(c2ccc(cc2)N)=O)ncc1 Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 2.6240 1.0670 -1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 0.4540 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 2.0800 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 1.0970 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.5110 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.6500 -0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -1.1020 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -2.3000 0.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -2.5900 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -2.8360 -0.1940 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -3.9410 0.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -1.3970 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -0.4210 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.5990 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 0.8550 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.6240 -1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.1650 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 0.1540 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 0.3640 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.1220 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -1.8560 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 2.5070 0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 3.0620 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 2.5570 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 -3.0580 -1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.5560 1.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.5910 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.0390 2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 1.1830 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 2.1170 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 26 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 12 1 0 0 0 0 10 11 2 0 0 0 0 10 25 2 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 127-79-7 > -2.85 $$$$ Tingjun 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 -4.1060 1.6850 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 2.4250 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 0.7890 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.4420 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 0.2150 -1.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.0970 -2.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.1130 -2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 0.7470 -2.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 0.1710 -2.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.4450 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.9500 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.6650 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.0320 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 1.0010 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.6940 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 -0.1280 2.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 1.3010 2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 1.6780 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.7420 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 1.6010 3.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -2.0090 1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 -2.6270 2.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -2.4290 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -2.8930 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 -2.9090 3.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.3640 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -2.7010 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -4.0030 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -4.7930 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -4.4450 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -4.8010 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 -5.8210 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -2.0220 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -2.5020 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 2.0370 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 3.0410 -1.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 2.7800 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 3.8810 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 2.3990 -1.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 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 35 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 33 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 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 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 39 2 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > 738-70-5 > -2.86 $$$$ Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -1.2820 -1.9790 2.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.3460 2.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -1.9390 1.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.8600 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 0.1350 1.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4380 0.3360 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 0.9340 2.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.9300 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 0.7750 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.5170 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5080 1.5960 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.3460 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.1990 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 -1.1190 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -1.3140 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -1.7900 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -3.1490 -3.0520 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -1.5500 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -2.2140 -4.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -2.6630 -4.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 -0.6240 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -0.1790 -3.7390 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.0500 -1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.7740 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 21 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 66-02-4 > -2.86 $$$$ Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 2.1800 0.7500 2.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -0.3420 2.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -0.7590 2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0710 -2.3320 2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -3.2430 2.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 0.1800 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 1.5340 1.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 1.5990 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -0.0990 0.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4260 0.0780 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 0.8560 -0.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 1.3040 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3480 0.4480 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 1.9050 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1500 1.9050 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 2.0440 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 1.7630 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 2.5940 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 2.7430 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -1.7630 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0560 -2.0610 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -2.0130 -1.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7180 -2.9700 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -1.0730 -1.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.1910 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -2.2130 -2.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2080 -3.0850 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 -1.1950 -3.3100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3430 -1.8210 -4.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -0.0860 -3.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -0.4810 -4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.7030 -3.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.3880 -4.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.7720 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -1.7460 -2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -2.9930 -2.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -2.7110 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 -2.6370 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -3.0600 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -3.8080 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -2.1330 0.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4960 -1.7270 2.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -2.4390 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -4.0760 -2.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -1.4970 -2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -2.4530 -2.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -3.3220 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.2330 -2.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -0.0130 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.7600 -3.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 1.7490 -3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.4940 -3.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.2960 -3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 -1.2230 3.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -2.1480 3.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -1.0420 4.2730 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 54 1 0 0 0 0 3 6 2 0 0 0 0 3 4 1 0 0 0 0 4 41 1 0 0 0 0 4 5 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 41 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 37 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 34 52 1 0 0 0 0 34 35 2 0 0 0 0 35 45 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 44 2 0 0 0 0 37 38 2 0 0 0 0 38 41 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 45 48 2 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 2 0 0 0 0 52 53 1 0 0 0 0 54 56 1 0 0 0 0 54 55 1 0 0 0 0 M END > 564-25-0 > -2.87 $$$$ O=C1C(Cl)=C(N)C=NN1c2ccccc2 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.8530 -2.2990 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.1150 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.7820 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -2.1090 -0.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.4700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3990 0.9180 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0870 0.1790 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 1.7360 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 1.4850 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 2.5330 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 1.2750 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -0.0220 -0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.1300 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 1.0320 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 2.0150 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 0.9680 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 1.8780 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -0.2610 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0590 -0.3150 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.4210 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -2.3830 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.3560 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -2.2970 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1698-60-8 > -2.87 $$$$ Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 1.1910 0.6050 -2.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 0.8520 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3020 1.3450 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 0.7330 -3.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 -0.7650 -1.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.1470 -0.8780 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3540 -2.2270 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -0.8800 0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0290 -0.8470 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.9540 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -2.5620 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -2.6790 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.8810 0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0990 -0.9460 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 0.6580 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 1.5810 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 0.9720 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -0.3100 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.2230 1.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1950 -2.5960 1.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -2.9030 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -1.0960 3.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -0.0680 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -1.4300 3.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -1.7320 3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -0.6890 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 -2.1370 2.0160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.1030 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5040 -0.2110 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 1.2740 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9070 1.8380 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 1.6940 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.7730 -0.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 3.0800 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 2.7920 0.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 1.1690 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 0.2400 1.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4500 0.9230 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.4350 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3980 1.0510 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3090 0.2010 -1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9390 -0.6600 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1300 0.6100 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 2.2430 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.5180 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -1.0060 -2.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 -1.6210 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 1.8220 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -0.0460 2.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 0.8180 3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1410 2.5150 1.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 3.0050 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -1.7430 -2.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -2.7470 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 -1.5000 -3.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.7750 -3.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 53 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 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 19 1 0 0 0 0 15 36 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 2 0 0 0 0 17 18 1 0 0 0 0 17 32 2 0 0 0 0 18 19 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 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 28 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 51 1 0 0 0 0 37 38 1 0 0 0 0 37 49 1 0 0 0 0 38 39 1 0 0 0 0 38 48 2 0 0 0 0 39 45 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 44 2 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 53 54 1 0 0 0 0 M END > 57-62-5 > -2.88 $$$$ O=C(N(C)C)Nc1ccc(Cl)cc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.5420 1.5630 -0.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 0.8610 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -0.4650 0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.0750 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3740 -0.7140 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -2.1610 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -0.8150 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.0590 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 -0.4750 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -1.1100 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -2.0720 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 1.4310 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 2.4420 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 0.8900 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 1.6730 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 2.6440 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1510 1.2030 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 1.8140 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -0.0430 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -0.6340 -0.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.8170 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.7820 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -0.3460 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -0.9530 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 150-68-5 > -2.89 $$$$ CC(C)CCBr Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.7220 -1.3970 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -2.0420 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -1.5440 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.7480 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.0720 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 0.1350 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 0.9260 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 0.3240 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 1.6970 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.4400 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 0.6310 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.6900 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.6010 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -0.0940 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 0.3210 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -1.1700 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 0.1600 1.0170 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 107-82-4 > -2.89 $$$$ Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -2.7970 0.2000 1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.4680 0.5980 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 0.6530 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 0.3040 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 0.8470 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 -0.0060 -2.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.3900 -3.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 1.4740 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 2.1360 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 1.7240 -3.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 2.0070 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 3.2080 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 1.8280 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 2.9620 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 2.9390 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 3.9110 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 2.9370 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 -0.8740 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.1930 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 0.6020 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.5060 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 0.0760 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 -1.5350 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -1.7420 0.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -1.4500 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -2.6200 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -2.1880 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -2.9530 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -1.8950 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -2.4580 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 -1.6630 0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 2 31 2 0 0 0 0 3 4 1 0 0 0 0 3 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 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 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 29 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 127-69-5 > -2.91 $$$$ Oc1c(cccc2O)c2ccc1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -2.4110 -1.7790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -1.5710 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 -0.5940 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.6380 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -1.8630 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -2.8040 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -1.9010 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -2.8550 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -0.7160 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.7400 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 0.5060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 1.6120 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 2.3690 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 0.5820 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 1.7970 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 2.7560 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 1.8110 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 2.7590 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.6170 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 0.6510 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 83-56-7 > -2.92 $$$$ C=CCc1ccc(OC)cc1 Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.8100 -0.9320 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -1.2950 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -1.3920 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.0460 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.3740 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 0.7460 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 0.3840 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.8110 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.5790 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.5610 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 2.4700 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.3800 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 2.1380 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.2130 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 0.0480 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 -0.7820 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.3010 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -1.7710 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -0.9180 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -0.7620 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.6600 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -0.5820 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.3540 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 140-67-0 > -2.92 $$$$ NC(c(cccc1)c1C(N)=O)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -1.4850 2.6480 -0.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 3.2490 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 2.9660 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 1.4710 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.7010 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.4370 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 2.5210 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 0.7880 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.3640 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -0.5980 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.1010 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -1.3400 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -2.4200 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -0.7020 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.5650 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.7820 0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -3.0800 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -3.4330 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -1.2310 -0.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 1.1050 0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 88-96-0 > -2.92 $$$$ O=C(N(C)C)Nc1cc(OC(NC(C)(C)C)=O)ccc1 Tingjun 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 -4.9680 -1.2770 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -0.1470 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 0.9430 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 0.7400 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 1.6780 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0030 -0.0330 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2710 0.4280 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0340 2.1120 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 2.1950 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3700 3.0180 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5550 2.0320 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.2040 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 1.1780 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.6080 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 0.0260 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 1.1010 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -0.7310 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -0.2470 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 1.0470 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.1640 -0.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 2.1210 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 0.1380 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.9560 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.5230 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3780 -1.6660 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -1.5380 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.8260 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1380 1.2890 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 1.6220 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 0.1180 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4250 -0.4830 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 0.2910 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.0470 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -1.1780 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 2.0190 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -2.1090 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -2.7070 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -2.7320 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -3.8060 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -1.9890 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -2.5110 0.0990 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 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 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 40 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 36 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 35 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 4849-32-5 > -2.93 $$$$ Tingjun 3D 29 31 0 0 0 0 0 0 0 0 1 V2000 -0.5050 -2.5700 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -1.3460 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -0.6850 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -1.4360 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -2.8140 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -3.0810 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -0.7980 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1270 -1.3860 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 0.5980 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 1.1190 0.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 2.5420 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 3.0440 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 2.9000 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 2.7830 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 1.3510 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 2.4320 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 0.7030 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 1.4980 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8730 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.6950 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 2.7730 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 1.1280 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 1.7730 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -0.5100 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -1.0850 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -2.1610 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -0.2590 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2340 -0.8680 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 -0.1900 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 24 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 437-50-3 > -2.93 $$$$ CCCCI Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 1.4660 -0.7100 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.4510 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -1.1560 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.1580 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 -0.3160 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -1.2000 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 0.0240 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 0.8110 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 1.1390 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.6720 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.4750 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 1.3940 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 0.0360 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -0.8750 0.2470 I 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END > 542-69-8 > -2.96 $$$$ COc1cc(NS(=O)(c2ccc(cc2)N)=O)nc(OC)n1 Tingjun 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 -5.3550 0.5190 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2990 1.0560 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2220 -0.1130 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 -0.0880 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 1.4910 0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 0.9320 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 1.8020 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 2.8750 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 1.1970 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 1.9790 -1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 1.4000 -1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 2.5410 0.2290 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 2.5800 1.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 1.2160 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 0.1980 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 0.2200 1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -0.9080 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.7560 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1520 -0.9590 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 0.1000 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.0490 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 1.2030 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 2.0070 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -2.1810 -0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 -2.7040 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5650 -2.0170 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 3.6610 -0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -0.1280 -0.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -0.8750 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -2.2480 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -2.9960 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -2.7490 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -2.8420 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -4.0560 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.4050 0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 28 2 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 14 1 0 0 0 0 12 13 2 0 0 0 0 12 27 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 122-11-2 > -2.96 $$$$ O=C(N(C)C)C(c2ccccc2)c1ccccc1 Tingjun 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 -0.3240 -2.3140 1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -1.6300 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -2.2340 -0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -3.6810 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.1640 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -4.0910 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 -3.8990 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.5530 -1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -0.6040 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 -1.3940 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -2.1700 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.1050 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.0370 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.3980 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 1.3860 1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 1.7800 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.8660 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 2.6100 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 1.3830 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 1.7500 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 0.4170 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9060 0.0350 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -0.0750 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -0.8440 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 0.7040 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 1.7120 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 1.9520 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 2.4140 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 3.1750 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 2.1450 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 2.6960 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 1.1710 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 0.9650 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 0.4580 1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.2990 1.9600 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 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 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 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 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 34 2 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 957-51-7 > -2.98 $$$$ O=C(OCC)C=Cc1ccccc1 Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.6930 -1.8760 -1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -1.3040 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.7510 -0.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.6850 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 1.0910 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1640 0.9700 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.2640 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 1.0500 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 2.3500 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2690 0.8230 0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -1.2430 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.5070 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -0.8620 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -0.8320 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.4430 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -1.3830 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -2.4240 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.9890 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -1.7250 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 0.3410 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.6460 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.2800 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 2.3150 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 0.8920 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.6340 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 103-36-6 > -3 $$$$ O=C(CC)Nc1cc(Cl)c(Cl)cc1 Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -2.7790 1.6640 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 0.9150 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.3660 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -0.8870 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.0680 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -1.2830 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 -0.7960 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 -1.5760 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -2.1880 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 1.3280 -0.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 2.3060 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 0.6950 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 1.5340 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 2.6100 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.0040 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3790 2.1120 0.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2630 -0.3720 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -1.0960 -0.0350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.2090 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 -2.2820 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -0.6790 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -1.3640 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 709-98-8 > -3 $$$$ O=C(N1)NC(C(C2=CCCCCC2)(CC)C1=O)=O Tingjun 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 4.1600 2.1510 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 1.3760 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 1.1210 -0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.6570 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.7090 1.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 0.8480 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -0.3190 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.5320 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 -0.1060 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 -1.0280 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -2.0770 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -0.8330 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -0.4920 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 -1.8160 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 0.0810 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -0.4230 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 0.2170 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.4600 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 1.4510 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 2.1790 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 1.9480 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 3.0410 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 1.7300 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 1.4000 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.8980 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 1.7670 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -2.0310 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -2.6970 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 -2.2770 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -2.4120 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -2.2020 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 -3.4850 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 -1.8800 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 0.3090 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 0.2800 -2.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -1.0100 2.2580 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 34 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 36 2 0 0 0 0 8 27 1 0 0 0 0 8 9 1 0 0 0 0 8 34 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 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 35 2 0 0 0 0 M END > 509-86-4 > -3 $$$$ CCCCCCCCCO Tingjun 3D 30 29 0 0 0 0 0 0 0 0 1 V2000 3.8680 -0.7500 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -1.1960 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 0.0660 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5610 -1.5160 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -0.2530 0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -1.0860 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.0810 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 0.9100 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 1.2460 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 1.7590 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.6130 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 1.5200 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.4180 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.5630 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.7100 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.4850 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -0.4210 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -1.3480 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -0.3430 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 0.7680 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3140 0.7800 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.7030 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 0.7860 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 1.6720 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.9190 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -0.4420 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -0.3160 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.3570 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -0.6170 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 -0.8390 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 143-08-8 > -3.01 $$$$ O=C(NC1C2C3CCCC3C(C1)C2)N(C)C Tingjun 3D 38 40 0 0 1 0 0 0 0 0 1 V2000 3.1780 -1.6730 -0.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.5890 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 -0.3920 0.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 0.3070 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.3840 -0.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8710 -2.2860 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 -0.9000 -1.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2260 -0.7240 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.3040 -0.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7120 0.8120 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 1.4410 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 2.2390 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.1050 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 1.8980 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 2.8080 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 2.1170 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 0.7300 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 0.9290 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.5410 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -0.3830 0.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4050 -0.5520 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -1.7760 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6700 -2.4660 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -1.7720 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -1.0830 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -2.7720 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -2.0700 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 -3.0540 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -1.9930 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 0.5440 0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 1.9000 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 2.0980 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 2.0330 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 2.6200 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 0.3890 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -0.5970 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1150 0.5010 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 1.1520 0.5360 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 30 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 24 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 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 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 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 M END > 28805-78-9 > -3.01 $$$$ C#CCCCCC Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 -3.3890 0.8060 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 1.4680 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.0600 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.8590 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -0.5740 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.8620 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -0.9210 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.7250 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -1.2100 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3800 0.3820 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0110 0.2150 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 1.1630 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 0.9180 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 1.8470 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.1890 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -0.0430 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -0.3530 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 0.4400 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.9390 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 628-71-7 > -3.01 $$$$ CCCCc1c(O)nc(NCC)nc1C Tingjun 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 2.1980 -0.1540 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -0.7690 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.6620 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.8010 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2790 0.0560 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6140 -0.9120 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 0.5000 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.9890 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 1.4160 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.8350 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 0.2960 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -0.6480 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 0.9070 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 0.0940 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 1.1590 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 2.4430 1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 2.9110 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 1.0820 0.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -0.1590 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.3440 0.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -1.3220 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 0.5950 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 0.4940 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 1.6360 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 0.2910 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -0.7460 -1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 0.9450 -2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 0.4460 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -1.2810 0.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -1.1500 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -2.4370 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -3.2950 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -2.4310 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -2.5870 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 30 2 0 0 0 0 14 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 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 1 0 0 0 0 22 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 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 23947-60-6 > -3.02 $$$$ CCN(c1ccccc1)CC Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -1.5150 1.8270 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 1.0910 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 2.7390 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 2.0640 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 1.3050 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.0530 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.1640 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 0.0320 0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.0270 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -1.2060 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -2.0960 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -1.2700 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -2.1930 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -0.1520 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -0.2010 -0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 1.0270 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.9020 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 1.0880 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 2.0290 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.1780 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.9800 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -0.9590 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -1.6690 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 -0.9320 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -1.8620 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -2.5960 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 91-66-7 > -3.03 $$$$ O=C([NH]O)C(c1ccc(CC(C)C)cc1)C Tingjun 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 -4.7720 1.5710 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 0.5650 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -0.4310 1.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -0.3960 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -1.7180 1.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 -1.7150 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.4240 -0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1590 1.3910 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.2610 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -0.9070 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 -1.7500 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -1.0220 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.9470 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.0250 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.1160 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 0.6750 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -1.0550 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4670 -0.1150 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -0.8180 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6090 1.2710 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 2.0270 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 1.2590 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.5960 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 -0.5860 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 0.0750 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.5980 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 -0.6090 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 1.1960 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 2.0280 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.3130 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 2.2380 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -0.5900 -1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -0.3500 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 -0.5750 -2.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6620 -1.6180 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 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 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 9 1 0 0 0 0 9 30 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 28 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 24 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 53648-05-8 > -3.04 $$$$ CC(C)Nc1nc(NCC)nc(SC)n1 Tingjun 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -1.8810 1.4150 1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.5450 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 2.2500 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 1.6660 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 1.1340 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 0.2420 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.3260 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 3.2540 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 2.4800 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 2.1800 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.9620 -0.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.7470 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.1740 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 0.0700 -0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -0.9760 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 -0.7900 -0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 -1.6660 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 0.3930 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 0.6600 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 0.1590 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.5690 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 1.8300 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 2.4500 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 1.3470 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -2.2260 -0.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -2.3710 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -4.0580 -0.2110 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 -3.7890 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -3.2730 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -4.7610 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -3.2140 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.3810 -0.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 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 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 26 32 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 834-12-8 > -3.04 $$$$ O=S(c1c2cc(Cl)c(S(N)(=O)=O)c1)(NC=N2)=O Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 1.9560 -2.2180 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -1.0610 -0.3420 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8340 -0.0540 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 1.3150 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 2.1210 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 3.1980 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 1.5650 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 2.6550 -0.4010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 0.1810 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.6170 -0.0540 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -2.0260 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 -2.1310 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 -2.8540 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 0.0770 1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.9690 -1.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -0.6260 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5130 -1.7080 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.1040 0.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -0.5830 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 1.2870 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.7980 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.9430 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -1.1890 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 23 2 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 16 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 M END > 58-94-6 > -3.05 $$$$ O=S(c1ccccc1)(NC(NCCCC)=O)=O Tingjun 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 0.9160 1.1850 1.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 0.5630 -0.0930 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 0.2120 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -0.5120 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.8690 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 -0.7720 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -1.3510 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 -0.2830 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 -0.4710 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 0.4480 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7780 0.8300 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 0.6930 1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3430 1.2690 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -0.9600 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -1.7240 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 -1.4350 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.6630 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -1.2020 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 0.6250 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 1.2640 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 1.1000 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 0.4950 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 1.4900 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.1060 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.1380 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 -0.1920 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -1.1730 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 0.6280 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 1.6680 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 0.1700 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5100 0.6240 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 -2.6320 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.2200 -1.3670 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 14 1 0 0 0 0 2 33 2 0 0 0 0 3 12 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 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 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 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 3149-00-6 > -3.05 $$$$ Clc1c(Cl)cccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.5840 1.6220 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.7000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.6980 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -1.6230 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -1.3950 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -2.4820 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -0.6960 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -1.2390 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 0.6970 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 1.2370 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.3950 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 2.4810 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 95-50-1 > -3.05 $$$$ Tingjun 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 0.1490 1.2200 0.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.8270 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 0.0050 -0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7180 0.2630 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.5990 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 0.0500 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 1.2620 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.7740 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 1.8510 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 2.7830 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 1.2450 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5230 1.6930 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 0.0570 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 -0.4110 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -0.5540 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 -1.7020 1.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -2.2920 1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -3.2180 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -1.7990 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -2.3700 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -0.8650 -0.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5480 -1.8540 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.4280 -1.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -1.5130 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -1.2630 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -2.4360 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 -1.7610 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -1.6410 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -2.7960 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 0.7980 -1.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 1.6710 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 1.0100 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.6730 0.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7480 1.3090 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 1.1370 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4290 0.6420 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 2.1260 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 2.6600 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2610 2.4200 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -0.7910 0.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6950 -0.9620 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -1.0480 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.3890 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -2.0730 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 27 40 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 34 1 0 0 0 0 33 35 1 0 0 0 0 33 40 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > 485-71-2 > -3.07 $$$$ BrCCCCC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 3.2050 -0.6210 0.5360 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.7000 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.7510 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 1.6540 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.3730 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 1.2480 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 0.2210 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.8530 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -0.9800 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -1.7560 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.8020 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -1.7030 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 -0.8410 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 0.4190 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 0.5120 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 0.3380 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 1.3390 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 110-53-2 > -3.07 $$$$ Tingjun 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -1.8940 3.1410 1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 3.4250 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 2.1040 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8520 1.9400 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 2.6030 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 0.9210 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8740 0.7670 0.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 0.0110 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 0.0740 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3200 -0.7210 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.2330 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.4610 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7140 1.2420 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 1.2230 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 2.2790 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 3.5980 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 4.1180 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 2.0810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 0.7140 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 0.3790 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 1.3570 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 0.9490 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -0.9610 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3410 -1.2470 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -1.9550 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -3.2590 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -3.8240 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -1.6400 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.4080 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.3040 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.0770 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 3.0860 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 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 14 15 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 32 2 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 23 1 0 0 0 0 20 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 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 480-16-0 > -3.08 $$$$ OC(C3N4CC(C=C)C(CC4)C3)c1ccnc2c1cccc2 Tingjun 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 0.9350 2.0440 -2.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 2.2500 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.9870 -0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5320 3.0430 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 1.5400 -0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4670 2.4140 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.3820 0.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.0370 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 -0.0530 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.0520 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -1.1130 0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7920 -1.5800 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -2.1830 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -1.9020 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 -3.4550 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -3.7720 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -4.1990 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.4950 -0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7830 -1.2700 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 0.4210 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 0.9170 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3920 -0.1670 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.4760 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3520 2.4830 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 1.3540 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 0.3800 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -0.2460 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 0.7820 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6300 1.3300 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 1.9440 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 2.8070 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 1.4620 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 1.9260 3.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 0.4310 1.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -0.1850 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.2120 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.5140 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.2570 -2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 -1.5840 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -2.1240 -2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1470 -1.9450 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8040 -2.7690 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -1.2410 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1640 -1.5180 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 5 7 1 0 0 0 0 7 23 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 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 26 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 43 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 118-10-5 > -3.09 $$$$ CC1(CCC2C3C)C=CC(C(C)=C1C2OC3=O)=O Tingjun 3D 36 38 0 0 1 0 0 0 0 0 1 V2000 1.3020 -1.3240 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 -1.3250 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -0.6330 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -2.3290 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -0.9420 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4550 -1.9170 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -2.9570 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -1.7220 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.8080 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -2.5560 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -2.0580 1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.4230 -0.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3590 -0.4110 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 0.1290 0.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0540 -0.0010 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -0.4360 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -0.2430 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -1.5170 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8900 0.0240 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -1.0910 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 -2.0810 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.0620 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.1710 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 1.2790 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.5610 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 3.0060 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 3.5930 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 3.4590 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 3.1180 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 0.5090 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.6500 0.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6150 0.6300 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 1.8480 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.6020 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 2.4650 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 2.1350 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 30 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 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 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 36 2 0 0 0 0 25 26 1 0 0 0 0 25 30 2 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 M END > 481-06-1 > -3.09 $$$$ CCc1ccc(C)cc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.0850 -0.1860 0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -1.2180 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.4700 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -0.0880 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.1770 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 -0.4960 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 1.1840 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 0.1120 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.1220 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -2.0450 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.1850 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -2.1560 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -0.0120 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -0.0740 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -0.9720 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 0.7900 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.0840 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 1.2220 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 2.1440 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.2840 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 2.2540 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 622-96-8 > -3.11 $$$$ O=C1CCC2(C)C(CCC3C2C(CC4(C)C3CCC4(O)C(CO)=O)=O)=C1 Tingjun 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 4.6990 -2.7760 1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -1.8570 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -1.8380 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -2.4360 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -2.3040 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -0.4030 -1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -0.0530 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -0.3620 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 0.5540 -0.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0910 1.9820 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 2.1510 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 2.1400 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 2.7710 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 0.3140 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 1.3180 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 0.9670 3.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 2.2660 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 1.5490 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 1.5350 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 2.5510 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 0.4950 0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5420 -0.4810 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 0.4860 -0.6530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7650 1.4220 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -0.6070 -1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.0800 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -1.4690 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.9070 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 0.0750 -0.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8850 1.1870 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 1.4580 -2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 0.8430 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 2.1280 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 0.4740 0.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4640 -0.3380 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.6060 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 1.6890 2.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.5750 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 1.2040 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 1.1010 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 2.0040 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.1160 -0.2080 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2570 -0.1790 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 0.0790 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -1.3440 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -2.7320 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -3.3810 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 -2.7270 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -3.2520 0.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -3.3180 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 -1.2300 1.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0170 -1.0470 -2.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 -0.7640 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.9260 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 53 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 53 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 34 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 34 1 0 0 0 0 29 42 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 45 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 45 51 2 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 50 1 0 0 0 0 53 54 1 0 0 0 0 M END > 53-06-5 > -3.11 $$$$ ClCCCCCC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 3.5400 -0.6640 0.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 0.4190 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -0.0980 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 1.2920 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 0.8610 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.5860 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 1.4090 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.2650 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 0.1800 -1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.9200 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.1320 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -1.8900 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 -1.6880 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -0.3790 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -1.1030 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 0.3180 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 0.3730 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 -0.2940 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 0.7930 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 1.2040 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 544-10-5 > -3.12 $$$$ Oc1cccc3c1C(C2=C(O)C(C(C(C(N)=O)=C(O)C4N(C)C)=O)(O)C4CC2C3(O)C)=O Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 5.3170 2.1860 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 2.5880 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 0.8960 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 0.1230 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9970 0.5500 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 -1.1980 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 -1.7790 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.7870 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -2.8150 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -1.0570 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 0.3570 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 1.3340 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 0.8100 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.3240 1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 2.5210 2.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 2.8980 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.6280 1.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6580 0.7490 1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -0.3460 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 -1.4150 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5410 -2.4970 0.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.5570 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 -3.3590 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 -1.3760 2.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.4580 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 -1.5710 -1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -1.5590 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 0.6060 -1.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9620 0.2720 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.8070 -1.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 1.5550 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 0.7170 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 2.4210 -2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 1.3480 -3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 3.0430 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 3.4220 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 2.8980 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 3.8470 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 1.5430 2.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 -0.7670 1.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.8250 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 0.7920 -0.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6190 1.8100 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -0.1130 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 -1.0530 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.3310 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.4150 0.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9240 -0.3770 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -1.7470 0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6280 -2.5410 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.9780 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -2.6200 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.0950 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -2.9710 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -3.5120 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 2.4140 1.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 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 49 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 56 2 0 0 0 0 13 47 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 42 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 39 2 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 42 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 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 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 M END > 60-54-8 > -3.12 $$$$ CCCCN(CCCC)CCCC Tingjun 3D 40 39 0 0 0 0 0 0 0 0 1 V2000 -3.3840 -1.7320 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1510 -1.8100 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -0.6810 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 -2.2970 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -2.2670 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.6750 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -3.2850 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 -2.3160 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -2.8930 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -2.8960 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.9530 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -1.1330 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -0.4840 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -0.0230 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.5880 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 0.1870 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -1.2980 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -1.3350 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -1.8470 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 -2.1370 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -0.5150 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -1.1980 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.1030 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 0.5910 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 0.2030 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.0400 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 1.3870 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 1.2970 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 1.1830 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 1.8950 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 2.1430 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.1310 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 1.7190 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.3420 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 3.0440 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.4040 -0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 2.8730 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 3.7810 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 3.1150 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 2.1310 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 28 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 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 102-82-9 > -3.12 $$$$ ClC(F)(F)C(F)(F)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.5650 -1.3450 0.6670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 0.0610 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.1990 0.4320 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 0.0830 -1.4240 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 0.0610 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 0.0870 1.4240 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.1990 -0.4350 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -1.3460 -0.6640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 76-14-2 > -3.12 $$$$ O=C(c(cccc1)c1C(OCC=C)=O)OCC=C Tingjun 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -1.7260 -1.3060 2.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -0.6390 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -1.2680 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -2.0520 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -2.1240 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -2.7600 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -3.3550 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.7380 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -3.3370 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 -1.9720 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -2.0130 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -1.1880 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.3950 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 0.7380 1.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.9950 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 1.6060 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.0850 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0130 1.7400 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 1.3430 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 2.8780 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.3250 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 3.3930 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -0.7060 2.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 0.6810 1.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 1.3360 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.3930 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 0.9570 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 1.2230 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 1.6560 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 0.6560 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 0.2180 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8690 0.6290 -0.6670 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 24 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 131-17-9 > -3.13 $$$$ CC=Cc1ccc(OC)cc1 Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 -3.1090 0.9840 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.0350 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 1.9540 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 0.8160 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -0.1030 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -0.3210 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -0.8370 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.6270 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -0.6800 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -1.7480 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -2.6810 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -1.6190 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 -2.4500 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.4290 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2550 -0.4340 0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 0.7900 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0030 0.6400 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 1.0480 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.6050 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.6380 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 1.5750 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.5070 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 1.3380 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 22 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 104-46-1 > -3.13 $$$$ Fc1ccc(I)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7770 0.0010 -0.0060 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.0000 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 -1.2120 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -2.1450 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -1.2150 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -2.1640 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 0.0000 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 0.0020 -0.0070 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 1.2140 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.1640 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.2120 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 2.1430 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 352-34-1 > -3.13 $$$$ OC(C2(C(C(O)=C1C(N)=O)N(C)C))(C(O)=C(C3=O)C(C2O)(C(C)(O)c4c3c(O)ccc4))C1=O Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 -1.7880 -1.0570 3.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 -1.9800 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.9970 1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5770 0.4680 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4120 0.8700 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 0.6480 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0290 0.9650 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -0.5970 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -0.3380 -2.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -0.9470 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -1.8230 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -2.9940 -1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -2.8850 -2.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.1940 -2.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -3.7260 -3.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -4.0190 -1.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.6450 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 1.8060 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 2.4050 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 2.3110 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 0.8360 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 2.9210 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 2.7630 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 3.4550 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 3.5750 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.5390 1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -2.9010 1.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 -3.0670 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -0.7550 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.4000 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -2.2530 2.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 0.7320 1.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6330 1.0040 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.3220 1.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4630 1.4300 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 2.6400 1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 3.2560 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 1.2800 0.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6530 2.5730 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 3.3180 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 2.3720 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 3.0620 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 1.6120 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 2.2940 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.2830 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.9850 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -1.8960 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -3.1720 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 -3.6520 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7740 -1.5480 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 -2.2520 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -0.2900 -2.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1650 -0.0150 -2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 0.6090 -1.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 1.5660 -1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.9450 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -2.7960 1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 1 0 0 0 0 3 56 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 56 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 22 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 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 30 46 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 38 45 1 0 0 0 0 38 43 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 43 44 1 0 0 0 0 45 54 1 0 0 0 0 45 46 2 0 0 0 0 46 47 1 0 0 0 0 47 50 2 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 56 57 2 0 0 0 0 M END > 79-57-2 > -3.14 $$$$ BrC(Br)(Br)Br Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.7410 -1.1260 1.4490 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.8070 -1.0300 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -1.1170 -1.2000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.4350 0.7810 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 558-13-4 > -3.14 $$$$ COc1c(C(C4c(ccc(OC)c5OC)c5C(O4)=O)N(C)CC3)c3cc2c1OCO2 Tingjun 3D 53 57 0 0 1 0 0 0 0 0 1 V2000 -3.9570 -2.2370 2.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -3.2010 2.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -1.5380 3.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 -2.3950 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -1.8120 1.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -0.6440 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -0.3280 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 -1.0060 -0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3040 -0.8650 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.0430 0.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1900 -1.0440 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.0100 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.3770 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.8670 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 2.1390 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 3.2190 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 1.5070 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 2.2350 1.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0630 3.1930 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1120 3.5020 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 2.7630 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 4.0850 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 0.1080 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 -0.5310 0.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -0.6690 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 0.3100 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5510 -1.2470 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9510 -1.2150 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -0.6180 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -2.0440 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -2.2650 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -2.9070 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -1.6450 -1.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 -2.8850 -1.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -2.7390 -2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 -3.3010 -2.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -3.6330 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -0.4770 -2.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -0.2500 -3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.8270 -3.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 0.9550 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.4830 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 1.5800 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 0.8520 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 1.7080 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 2.5680 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 1.3690 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 0.2420 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 0.1240 1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 1.2770 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9430 0.9380 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 1.8890 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2980 2.0860 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 48 2 0 0 0 0 7 44 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 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 12 13 2 0 0 0 0 12 29 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 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 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 30 1 0 0 0 0 30 32 2 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 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 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 53 1 0 0 0 0 48 49 1 0 0 0 0 49 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 M END > 128-62-1 > -3.14 $$$$ O=C(C(SCCO2)=C2C)Nc1ccccc1 Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 0.0570 -1.7640 -0.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -0.6000 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -0.0540 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 1.6500 -0.5960 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 1.9320 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 1.9460 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7280 2.9050 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2680 0.8170 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2920 1.0320 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 0.7200 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 -0.4390 0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -0.8470 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -2.2920 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -2.9540 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -2.4920 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -2.5650 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 0.3470 -0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 1.2830 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 0.1950 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 1.3490 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 2.3100 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 1.2860 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 2.1880 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0250 0.0740 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1100 0.0260 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.0760 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 -2.0240 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.0180 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.9350 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 5234-68-4 > -3.14 $$$$ Clc1nc(NC(C)(C)C#N)nc(NCC)n1 Tingjun 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 -0.6330 -4.5440 -0.3080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.8880 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -2.3670 0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -1.0660 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.4650 1.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -1.2440 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 0.1510 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.0790 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 1.8170 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 1.6270 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.5250 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 0.9950 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 0.3760 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2100 1.4810 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0200 1.7790 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.8730 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -1.6720 -1.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.3410 0.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.9950 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 -0.3720 0.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -0.9390 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 1.0720 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 1.3930 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 1.6000 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 1.4610 -1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 1.0450 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 2.5500 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 1.0940 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -2.2820 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 29 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 3 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 21725-46-2 > -3.15 $$$$ Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -2.8530 1.5820 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 0.8700 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 0.6150 -0.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 0.3490 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0210 0.9500 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.8220 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 0.4850 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 1.1330 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 1.0350 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 1.5670 2.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 1.8110 3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.6810 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.0120 3.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 1.3700 1.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.4580 2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 0.3460 -1.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 0.8010 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -0.7480 -2.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -0.8570 -3.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -0.1100 -3.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -1.9220 -4.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -1.9850 -5.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -2.9000 -4.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -3.7320 -4.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -2.8170 -2.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -3.5910 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -1.7520 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.7640 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 102-07-8 > -3.15 $$$$ O=C(c(cccc2)c2O)Oc1ccccc1 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 1.5380 3.0470 -0.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 2.0730 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.7530 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.0930 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 0.5490 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 -1.1680 -1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.6890 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -1.7580 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -2.7350 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.0870 1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6110 -1.5400 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 0.1750 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 0.7970 2.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.7640 2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 2.1750 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 1.0640 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.5620 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 0.9840 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -0.4840 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.8750 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.0100 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -1.8150 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -0.4960 -1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -0.9030 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 0.5520 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.9730 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 118-55-8 > -3.15 $$$$ CCN(CCNC(c1c(OC)cc(N)c(Cl)c1)=O)CC Tingjun 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -3.3060 -2.0000 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -2.0420 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -2.8690 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -2.0970 -2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -0.6870 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 0.1550 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 -0.6450 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -0.5700 0.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -0.8140 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.8550 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.8280 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 0.1560 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -0.4050 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 0.6030 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 1.2620 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 2.0100 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.5690 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 0.5910 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 0.8400 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 2.0290 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 2.8830 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 2.5140 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 3.8770 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 2.9810 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -0.1700 -0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 -0.0040 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -1.4060 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8310 -2.4060 -0.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0090 -2.3650 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -3.3200 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -1.5680 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -3.0240 1.9720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5820 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -0.7260 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 2.6130 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 0.7000 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 0.7930 1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 1.5610 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 0.7870 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -0.0890 1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 1.6740 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 0.8740 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 2 0 0 0 0 18 33 2 0 0 0 0 18 19 1 0 0 0 0 19 25 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 31 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > 364-62-5 > -3.18 $$$$ Sc2nc1ccccc1s2 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 -4.1350 -0.1050 0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5970 -1.3640 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 0.1240 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -0.9110 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -0.4710 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -1.2950 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -2.3740 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -0.7150 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -1.3500 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 0.6700 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 1.1020 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.5110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 2.5900 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 0.9160 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 1.6720 -0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 149-30-4 > -3.18 $$$$ CCCCC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 1.8750 -0.6080 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.0730 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -1.4110 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -0.0090 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.2550 0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -0.3740 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 0.9470 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.0800 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 1.7330 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 1.7460 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1420 0.2720 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 0.9730 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -0.3310 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -0.6250 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -0.0620 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.0640 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.4480 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 109-66-0 > -3.18 $$$$ Cc(c(C)ccc1)c1C Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 0.0360 -1.9640 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -2.3240 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -2.4240 -0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.3370 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.4550 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.2730 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -0.4210 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -1.1210 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.9640 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 0.2910 0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 1.6740 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 2.2430 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 2.3580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 3.4450 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.6500 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 2.2060 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.2490 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -0.4600 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -1.0740 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 0.2470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -1.0910 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 526-73-8 > -3.2 $$$$ Brc1cc(Cl)ccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.8810 -1.4800 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -0.5950 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -1.3440 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -2.4300 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -0.6810 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -1.5880 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 0.7130 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.2280 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 1.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 2.5390 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 0.8000 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 1.3850 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 108-37-2 > -3.21 $$$$ CCc(cccc1)c1C Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.6830 -0.8780 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -0.4630 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 -1.5110 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.5110 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 0.2520 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 0.8490 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 0.8880 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -0.1390 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.4890 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -2.2900 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.8500 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -2.9000 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.8700 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -1.1510 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.4720 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.2290 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 0.8570 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 2.3360 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 2.8600 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 2.5700 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.7400 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 611-14-3 > -3.21 $$$$ Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -4.1660 -1.2980 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -1.2130 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -2.3050 0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -2.1510 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 0.0830 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 0.3800 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 1.2470 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 2.5570 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 2.7290 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 3.6600 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 4.6630 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 3.4780 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 4.3400 -2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 2.1940 -2.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 2.0610 -3.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 1.0860 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 0.0960 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.1380 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -0.6290 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.8590 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.8230 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -1.1940 -2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.5370 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.6860 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -0.0470 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 0.1890 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 0.1560 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.5520 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 117-34-0 > -3.22 $$$$ IC=CI Tingjun 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 1.9270 -1.3920 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 0.2170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 0.2160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.1760 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -1.3920 -0.0010 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 590-27-2 > -3.22 $$$$ C=CCCCC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.9140 0.2130 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -0.7360 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 0.9250 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 0.5030 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.4700 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -0.4230 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.1140 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.2500 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -1.0230 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -1.7560 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -1.5860 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -0.0230 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 -0.5720 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 0.7020 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.7150 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 0.0140 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.3300 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 1.3810 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 592-41-6 > -3.23 $$$$ Clc(cc(N)cc1)c1Cl Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.5050 2.1710 0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.8720 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.1990 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 2.2430 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.1980 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.5270 0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 1.4490 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -0.1920 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.1360 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -1.9340 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 -1.4710 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 -2.5180 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.4660 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -0.9410 0.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 95-76-1 > -3.24 $$$$ Tingjun 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -4.6970 0.2930 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 1.0810 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4880 0.1050 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 0.6590 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -0.9920 2.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -1.1730 2.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.8910 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -0.4840 1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -0.0210 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.3020 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 0.5750 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -0.5420 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -1.1700 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.6960 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.0750 -1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.9130 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 1.6960 -1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 2.0130 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 2.5990 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 1.0830 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 0.3800 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.6380 0.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 1.5290 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -0.6350 1.1290 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -1.9100 1.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -0.4700 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.8430 -0.7000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.0860 -0.3360 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.9970 -1.4860 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -0.2670 2.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -0.3320 1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -0.7120 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -1.8420 3.2070 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 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 31 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 31 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 2 0 0 0 0 24 30 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 31 32 1 0 0 0 0 M END > 53780-34-0 > -3.24 $$$$ CC(Nc(cc1)ccc1I)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5000 -1.3280 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -1.6110 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2980 -1.9100 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 -1.5670 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.1440 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 0.8570 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 1.8480 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.5200 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -0.7680 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.6290 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.9850 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -1.9960 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 1.5950 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 2.6150 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 1.3840 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 2.2370 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 0.0900 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -0.2360 -0.0060 I 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 0.7410 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 622-50-4 > -3.25 $$$$ O=C(N(c1c(CC)cccc1CC)COC)CCl Tingjun 3D 38 38 0 0 0 0 0 0 0 0 1 V2000 0.8410 1.3130 2.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.7220 1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.1220 0.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 0.3280 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -0.7430 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -2.1050 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.0540 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -2.4440 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -3.1340 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -2.8270 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -4.1000 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -3.2830 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -0.5330 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -1.3320 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.7010 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5770 0.8510 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.7410 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 2.6930 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.5850 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 2.7670 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 3.6930 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 2.7540 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 2.8450 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 1.9330 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 3.0020 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 3.6820 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.4100 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -0.6380 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.3330 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 -1.6050 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -2.1230 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -2.3940 -2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -1.3920 -1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -3.0210 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 0.6340 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 0.6800 2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -0.2820 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 2.0380 0.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 35 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 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 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 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 M END > 15972-60-8 > -3.26 $$$$ O=C(c(cc1)ccc1N)OCCCCC Tingjun 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -0.6580 2.6900 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.4990 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 0.7560 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 1.4830 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 2.5690 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 0.8130 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 1.3860 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -0.6390 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -1.2290 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -1.3010 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -2.3870 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 -0.5780 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6550 -1.2390 0.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6570 -2.1600 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4080 -0.6480 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 0.6840 -0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 1.2680 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 0.8950 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 2.3570 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.8970 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 1.4330 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.2450 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -0.6100 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -0.7740 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -1.1250 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -1.2740 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.3480 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -1.1830 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.7220 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -0.7980 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 -1.2860 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 0.3260 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 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 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > 13110-37-7 > -3.26 $$$$ COC(c1c(Cl)c(N)cc(Cl)c1)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.2670 -0.5310 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 -0.6780 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.3170 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 0.4590 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 -0.6170 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.6190 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.3790 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.9170 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.2980 0.7020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 1.1150 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 2.3980 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 3.1400 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 2.4630 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.0060 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 0.1250 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 -1.2940 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -2.6500 0.3190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.4920 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -2.4980 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -0.8330 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 18 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 7286-84-2 > -3.26 $$$$ O=C(OCCNCCCCC)c(cc1)ccc1N Tingjun 3D 40 40 0 0 0 0 0 0 0 0 1 V2000 2.3790 -2.9900 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -2.1950 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -2.2210 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -2.9950 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -2.8830 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -4.0530 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 -2.4890 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -2.8260 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -2.9690 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -1.0360 1.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -0.8150 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.1930 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 0.8320 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -0.4680 -0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -0.2060 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 0.4590 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -1.2040 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.2050 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.2150 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.5640 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.5610 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 1.7390 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.5370 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 2.7270 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1200 2.7610 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 3.6710 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 2.6670 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -0.9630 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.6130 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -1.2780 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 0.6280 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 0.9130 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.0870 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.3290 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.1550 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.8560 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 1.5080 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 2.8140 0.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7080 3.2720 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 2.8560 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 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 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 37 2 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 2188-67-2 > -3.27 $$$$ O=C(c1cc(I)ccc1)O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.4040 -1.7980 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.8030 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.2920 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.2030 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -2.2670 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -0.7290 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -2.0640 0.1690 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.6370 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 1.0140 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5370 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 2.5990 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 1.0750 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.7870 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -0.0870 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.5930 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 618-51-9 > -3.27 $$$$ CC1=CCCCC1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5030 0.0650 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 1.0590 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -0.3670 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.5490 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 0.1090 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 1.2700 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.2120 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 1.3550 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4940 2.1950 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 1.5740 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 0.0760 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 0.0050 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.1110 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -1.1500 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.0610 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.1130 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 -1.2220 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -1.6520 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -1.9160 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 591-49-1 > -3.27 $$$$ CC(C)c1ccccc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0890 -1.2140 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -2.0060 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 -1.5670 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.0840 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.0990 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 0.3660 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.1910 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 1.1880 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 1.0490 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 2.1920 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 0.0230 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.1950 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 2.1540 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 1.1620 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 2.0820 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -0.0450 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0750 -0.0700 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -1.2220 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -2.1700 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.1890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 -2.1340 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 98-82-8 > -3.27 $$$$ COc1nnc(NS(=O)(c2ccc(cc2)N)=O)cc1 Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -5.8650 0.2590 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 -0.4460 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 0.8940 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5420 -0.2630 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 1.1090 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 0.4340 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.9160 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 -1.5350 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.8100 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -1.5460 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 -1.0960 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -2.0620 -0.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -1.7730 -1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -0.9340 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.2440 -1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 0.4640 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 1.1620 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 2.0880 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 0.9070 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.3280 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9970 -0.5630 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -1.2490 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -2.1910 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0500 1.8320 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 2.7640 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 1.7180 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -3.3600 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.5670 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 1.1280 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 1.2130 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.2890 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 30 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 28 2 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 14 1 0 0 0 0 12 13 2 0 0 0 0 12 27 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 80-35-3 > -3.28 $$$$ Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 1.6300 4.8140 -3.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 3.6890 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 2.5940 -3.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.6820 -3.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 2.6790 -5.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 2.5620 -5.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 3.6450 -5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 1.8700 -5.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 3.4460 -1.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.1420 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 1.4960 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 2.0890 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 3.0950 -1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 1.4010 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 1.8700 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.1140 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -0.4170 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.4930 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -1.4970 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 0.1850 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.4210 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.4240 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 0.2490 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.2320 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 1.5320 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 2.0530 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 9 10 1 0 0 0 0 10 25 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 63-25-2 > -3.28 $$$$ CC1CCCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.7450 0.0010 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -0.8590 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 -0.0460 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 0.9090 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 0.0040 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 0.0140 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1290 -1.1830 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -2.1200 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -1.3360 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -0.7700 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -1.1270 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 -1.1980 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.7550 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 1.1420 1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 1.1430 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.1870 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.1140 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 1.3700 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 96-37-7 > -3.3 $$$$ Cc1c(C(Nc2ccccc2)=O)cco1 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 3.7700 0.6200 -1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -0.0120 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 1.4930 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 0.9560 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -0.1200 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 0.1930 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.4760 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 1.5750 0.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 2.5210 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.6820 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3870 -0.4430 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 -0.6860 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.2730 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -2.1500 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -0.9760 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -1.6250 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 0.1650 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.4130 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.9980 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.8820 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 2.5100 0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -0.9530 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -1.0850 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.8860 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -2.8890 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -1.3870 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 24691-80-3 > -3.3 $$$$ O=C(c(cc1I)c(c(I)c1)O)O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.6800 1.2380 0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 0.5290 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 0.3130 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.4370 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 2.4330 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 1.2640 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 2.9280 -0.0620 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -0.9700 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -1.1290 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -3.0250 0.1380 I 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -0.0130 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -0.1380 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -2.0590 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -2.8640 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.0720 -0.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 0.1290 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 133-91-5 > -3.31 $$$$ O=C(c1ccc(Cl)cc1)O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.8040 1.1350 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.1210 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.0710 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -1.1380 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -2.0890 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 -1.1410 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -2.0870 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 0.0650 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 0.0600 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 1.2750 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 2.2180 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 1.2780 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 2.2290 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -1.0890 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.9090 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 74-11-3 > -3.31 $$$$ CC(CCCCCCCC)=O Tingjun 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 4.3610 0.2100 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -0.4900 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 0.5740 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 1.0440 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -0.4850 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.3860 0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.2410 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 1.0950 1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.1440 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.7680 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 1.8400 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 0.2560 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 0.8990 -1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -0.2620 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 -0.7960 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.3970 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -1.4980 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.2400 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -1.0830 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.2890 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 0.6970 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 1.0210 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 1.6080 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.1030 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.8710 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.1380 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -1.1290 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -0.9250 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7130 -1.4400 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 -1.9730 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 -1.7090 0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 31 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 693-54-9 > -3.31 $$$$ Cc(cc(C)cc1)c1C Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.6350 1.8040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 2.7750 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 1.8380 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 1.6780 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 0.6800 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 0.9760 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 2.0150 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -0.0400 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.2870 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 1.3010 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -0.4000 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 0.2120 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -1.3720 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -2.1770 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -1.6820 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.7270 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -0.6700 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -1.0480 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -2.0980 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -0.9010 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -0.4520 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 95-63-6 > -3.31 $$$$ O=C(C5)N(C4C2(CC7)C(N7C6)CC3C6=CCOC5C34)c1c2cccc1 Tingjun 3D 47 53 0 0 1 0 0 0 0 0 1 V2000 -2.2380 -3.4870 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.6910 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 -3.2680 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -4.0630 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -3.7410 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 -1.3060 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -0.2870 -0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2910 0.3860 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 1.1400 -0.3790 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7820 2.2730 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 1.9660 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 3.1330 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 2.6870 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 2.0690 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 3.7270 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 1.5370 0.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3650 1.9960 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 2.5120 0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 2.1640 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 2.6970 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 2.5570 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.2450 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 0.4850 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 -0.5750 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -0.1080 -0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5610 -0.7050 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 0.6650 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.2160 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 0.1270 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -1.8250 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -2.3220 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -2.2070 1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -2.3350 0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -2.3350 -0.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9900 -2.7610 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -0.9060 -1.1420 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0110 -0.7710 -2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -0.5940 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.7930 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 1.6790 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 2.7510 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 1.1620 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4140 1.8400 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 -0.2170 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 -0.6020 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8710 -1.1040 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0800 -2.1680 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 34 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 36 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 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 36 1 0 0 0 0 25 27 1 0 0 0 0 27 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 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 46 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 57-24-9 > -3.32 $$$$ Brc1cc(C#N)cc(Br)c1O Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -1.6260 -2.8050 -0.0040 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.1450 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -1.1480 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.0910 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.0650 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 0.0700 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 0.0670 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.2740 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 2.2200 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 1.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 2.9360 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.0610 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 0.0770 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -0.8460 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1689-84-5 > -3.33 $$$$ CCOP(OCC)(N2C(c1ccccc1C2=O)=O)=S Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 3.7750 -2.5660 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -2.7720 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 -2.6960 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 -3.3110 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 -1.1660 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -0.9570 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 -0.4310 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 -1.0750 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -0.0800 1.0990 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 1.3540 0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 1.7370 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 1.1980 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 1.4910 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 3.2290 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 3.7810 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 3.4930 -0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 3.5570 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 -0.1630 0.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 0.8830 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 0.4000 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 1.0640 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 2.1220 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 0.3220 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 0.8110 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7670 -1.0510 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 -1.6130 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -1.7020 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -2.7590 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -0.9490 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -1.3140 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -2.4510 0.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 2.0140 1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 -0.4000 2.9680 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 1 0 0 0 0 9 33 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 30 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 20 21 1 0 0 0 0 20 29 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 M END > 5131-24-8 > -3.35 $$$$ c12c(cccn3)c3ccc1cccc2 Tingjun 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 0.5760 -0.2860 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -0.3000 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -1.4750 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -2.4610 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -1.4080 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -2.3070 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 -0.1610 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7060 -0.0520 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 0.9920 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 0.9240 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 2.1200 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 3.0540 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 2.1510 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 3.1170 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.9640 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 1.0130 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.9680 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 -0.1570 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.1110 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 -1.3870 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 -2.3010 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -1.4530 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -2.4420 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 85-02-9 > -3.36 $$$$ S=C(N1)NC(C(C(C)CCC)(CC)C1=O)=O Tingjun 3D 34 34 0 0 1 0 0 0 0 0 1 V2000 3.4190 3.2200 -0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.8050 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.9390 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 1.1110 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.4350 1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 1.9720 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.2360 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -0.5110 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.1630 -0.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3330 1.2420 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.3300 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.0670 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.4140 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 0.1220 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7130 -0.0370 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3330 -0.8800 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.3080 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 1.2020 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.9690 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 2.0260 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 1.6730 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8930 0.8570 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 2.4690 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 2.0810 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -2.0340 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -2.1920 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.5550 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -2.7500 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -2.3520 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -3.8130 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -2.6810 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 -0.3030 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.1450 -1.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.1530 2.5100 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 32 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 34 2 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 33 2 0 0 0 0 M END > 76-75-5 > -3.36 $$$$ Tingjun 3D 69 72 0 0 1 0 0 0 0 0 1 V2000 4.5550 5.2500 0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 5.6500 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 4.1570 0.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7720 4.5220 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 3.7310 2.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 3.6110 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 4.5500 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 2.4610 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 2.2020 3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 2.7000 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.2670 1.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3080 0.8760 2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 0.5800 3.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 0.0290 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.6840 2.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.1400 1.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5350 -0.9310 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 0.0090 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 0.0920 3.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 0.9690 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.1190 1.5920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4230 -1.9700 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -0.5270 1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -0.2830 2.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -1.6720 0.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2090 -3.2090 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -3.5180 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -3.5370 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 -3.7610 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.3460 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2220 -1.7680 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -1.9440 -0.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9450 -2.9970 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -1.9860 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6120 -2.5360 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -2.5160 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.9820 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -1.2740 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 -1.6010 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.1900 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -1.5640 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -0.8260 -3.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -1.4790 -3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -2.9160 -3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -3.8640 -3.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -3.5530 -3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 -3.1520 -3.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.1430 -1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.5320 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.7020 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 0.2710 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 0.1010 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 1.2930 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -0.7560 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0310 -1.5260 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 -0.5490 -0.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0960 -0.2550 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -0.7570 -1.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9340 -1.6080 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.9330 -2.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -1.8350 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 0.6520 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 0.4390 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 1.0960 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 1.7590 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4980 2.0670 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 3.0250 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 2.8030 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 3.3800 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 67 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 12 1 0 0 0 0 11 65 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 56 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 22 1 0 0 0 0 21 25 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 54 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 48 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 47 2 0 0 0 0 45 46 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 62 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 62 64 1 0 0 0 0 62 63 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 67 69 1 0 0 0 0 67 68 1 0 0 0 0 M END > 81-25-4 > -3.37 $$$$ CCN(C=C1C(O)=O)c(nc(C)cc2)c2C1=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -0.1930 2.8510 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.8850 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 2.2460 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 3.8680 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 2.2870 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 2.9340 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 2.3310 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 0.9260 0.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.6730 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 1.5810 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.5220 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -0.6450 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5780 0.4650 0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 0.2380 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -1.6070 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 -0.1360 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 0.1080 0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.9340 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.6280 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -1.0550 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -1.0470 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 0.4520 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -2.2480 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -3.0650 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -2.4970 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -3.5150 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -1.4350 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -1.6800 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 -2.8320 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 28 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 M END > 389-08-2 > -3.37 $$$$ C1(CN2CCC1CC2(C(c3ccnc4c3cc(cc4)OC)(O)))C=C Tingjun 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 3.7870 -0.3280 -0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8460 -0.0400 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 0.3450 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -0.4390 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 0.9410 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 1.3990 1.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 2.5200 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 3.1470 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 3.1910 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.8250 -1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 1.7930 -2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 2.3110 -2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.5820 -0.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5620 1.2850 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.1260 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.0280 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -1.2000 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 0.5910 0.4320 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0200 1.2980 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -0.2810 1.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7270 0.3990 2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -1.2050 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -2.5750 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -2.9620 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -3.4630 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -4.5240 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 -3.1110 -0.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -1.8010 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.7880 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 0.5520 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 1.3350 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 0.8770 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 -0.1300 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 0.1070 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 -1.4460 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 -2.2220 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 2.1410 -0.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0230 3.2150 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 3.2990 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 4.1440 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 3.1050 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -1.0650 2.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.4260 2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.8250 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -2.3910 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -2.4880 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3950 -1.9680 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 -3.5710 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 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 18 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 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 35 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 44 46 2 0 0 0 0 46 48 1 0 0 0 0 46 47 1 0 0 0 0 M END > 56-54-2 > -3.37 $$$$ CCCc1ccccc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 3.3710 -0.0340 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 0.6750 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -0.1200 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -1.0110 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.4410 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 1.4510 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 0.5150 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.5070 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.5290 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -0.4850 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.2200 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -1.2840 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -2.3110 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 -1.0500 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -1.8850 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 0.2510 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 0.4320 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 1.3170 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 2.3330 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 1.0850 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 1.9380 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 103-65-1 > -3.37 $$$$ Tingjun 3D 35 37 0 0 1 0 0 0 0 0 1 V2000 0.5350 -1.4850 1.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -2.2610 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -0.9860 0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6550 -0.0440 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.0870 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.4790 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 0.9680 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 1.0590 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 1.7500 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 2.5990 -0.3430 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.6700 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.3060 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.7760 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 0.7270 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -0.1560 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 0.3300 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 0.0490 -2.3420 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 1.1140 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 1.4700 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 1.4380 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0610 2.0490 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 0.9830 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4050 1.2410 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 0.1980 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -0.1280 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -2.2360 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.9830 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -2.8640 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -3.1110 -0.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -3.5530 -1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -3.2670 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -4.3590 -0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -4.3760 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 -4.9580 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -3.6120 0.6330 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 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 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 15 24 2 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 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 26 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 35 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 33 34 1 0 0 0 0 33 35 2 0 0 0 0 M END > 76674-21-0 > -3.37 $$$$ CCCCCCCC(OC)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 3.9150 -0.1950 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.5270 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -0.4390 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -1.1040 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 0.3940 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 1.2850 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.7360 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -0.6010 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.1290 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -1.4520 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -1.1450 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 -1.8820 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 -1.7070 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -0.0960 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -0.6170 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 0.5430 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 0.8040 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 1.4650 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 1.4610 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 0.0740 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.7870 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -0.5330 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -0.8540 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -0.3120 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 1.0070 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 1.0940 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 1.1750 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.7620 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 -2.0470 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 29 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 111-11-5 > -3.39 $$$$ S=C(SCC(Cl)=C)N(CC)CC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 0.6230 -2.7650 0.4400 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 -1.3210 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.3480 -1.5910 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -1.6380 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -1.9270 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -2.5000 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -0.4230 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.8500 -0.7470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.2990 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -1.0850 2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 0.5920 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -0.0990 -0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.1780 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.6350 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 1.0310 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 2.1460 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.6890 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.4760 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 3.0350 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -0.0310 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 0.9590 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.7380 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -0.3020 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.3990 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 -0.2000 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -1.3110 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 95-06-7 > -3.39 $$$$ O=C(NS(c1ccc(C)cc1)(=O)=O)NCCCC Tingjun 3D 36 36 0 0 0 0 0 0 0 0 1 V2000 2.1040 -3.3640 0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -2.3100 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 -1.8480 -0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.9660 -0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -2.6000 0.5560 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -1.3540 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -1.5790 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -2.5270 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0840 -0.5630 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 -0.7340 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9260 0.6710 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 1.7640 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9370 1.3590 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 2.4930 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 2.2840 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 0.8840 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.8410 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 -0.1340 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.0380 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -3.7490 -0.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 -2.6820 1.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.5020 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -1.8660 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.2090 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 -0.0870 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -0.2250 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 0.9530 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 1.8590 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 0.7690 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8700 1.1990 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 0.3130 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.3760 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8340 2.3940 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 2.2400 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8180 2.5530 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 3.3080 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 5 21 2 0 0 0 0 6 18 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 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 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 18 19 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 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > 64-77-7 > -3.39 $$$$ Tingjun 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -3.1440 0.1880 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.2180 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 0.9070 2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 -0.8020 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 0.4810 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.8480 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0970 2.5690 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 2.0040 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.1040 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -0.5360 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -0.5580 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -1.5150 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -0.4480 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -1.4690 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.0780 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 0.1180 -2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.2970 -3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 0.3300 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -0.0240 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -1.2520 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -1.6800 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -2.6490 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.8310 1.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.1440 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 0.4310 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 1.0960 2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 0.8400 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 1.8270 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -2.0550 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.5070 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9960 -1.3160 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 -2.3210 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.2710 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 0.6110 -3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 1.7580 -3.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 2.4460 -3.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 2.0300 -4.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 2.9160 -5.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 1.1690 -5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 1.3830 -5.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.0370 -4.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4560 -0.6110 -4.5840 H 0 0 0 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 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 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 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 34 1 0 0 0 0 18 19 1 0 0 0 0 19 27 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 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 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 M END > 1668-19-5 > -3.4 $$$$ O=C(O)CCCCCCCCC=C Tingjun 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 4.5420 -1.5690 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.3580 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 0.3730 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.3320 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 0.4770 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -0.1370 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 1.2910 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 1.0400 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.7130 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.6660 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.0140 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 0.5050 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.6000 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.9850 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 -1.6530 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.6360 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.3340 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.1270 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 0.2170 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.6190 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 1.0760 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 1.4490 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -0.0180 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 0.7750 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -0.4740 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 -1.0800 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -1.5890 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5810 -1.8510 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -0.6260 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8280 -1.4240 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6950 0.6290 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 1.4880 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5430 0.8250 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 112-38-9 > -3.4 $$$$ Cc1cc(C)cc(C)c1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.4400 -1.5840 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 -2.5810 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 -1.6950 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -1.1030 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -0.7700 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 0.6280 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 1.1190 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.4030 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 2.9030 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 3.2580 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 3.3540 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 3.2550 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 0.7640 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 1.3590 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 -0.6340 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -1.3190 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -0.6110 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -2.0750 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -1.8020 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -1.3920 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -2.4770 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 M END > 108-67-8 > -3.4 $$$$ CCOC2Oc1ccc(cc1C2(C)C)OS(C)(=O)=O Tingjun 3D 37 38 0 0 1 0 0 0 0 0 1 V2000 2.8690 -2.9020 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 -2.6870 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -3.1700 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5030 -3.7670 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -1.7070 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -1.3490 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -2.0210 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 -0.6470 -1.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.2040 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5230 0.4780 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -0.4670 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -0.2360 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.0030 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -1.8330 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.7000 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 -1.2930 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.3480 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 1.1540 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 1.9850 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.8400 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 1.4590 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 2.5900 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 2.2550 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 2.9820 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 3.4220 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.9780 -1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 1.2380 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 2.8700 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.2500 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.6540 0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -0.3450 -0.5980 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7370 -0.3050 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0970 0.7240 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4940 -0.9370 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 -0.6910 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 0.3290 -1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 -1.7010 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 11 1 0 0 0 0 11 12 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 30 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 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 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 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 31 37 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 26225-79-6 > -3.42 $$$$ O=C1CCC2(C)C(CCC3C2(F)C(O)CC4(C)C3CCC4(O)C(CO)=O)=C1 Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 4.9700 -2.8120 0.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1910 -1.9170 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 -1.9170 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -2.5590 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -2.3340 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.4920 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 -0.1920 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -0.4430 -2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.5150 -0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2690 1.8960 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 2.1270 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 2.7250 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.9230 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 0.2190 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.1110 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 0.8640 2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 2.1500 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 0.9970 1.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.5550 2.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.0090 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 0.1610 0.7920 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7770 -0.8750 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 0.6090 -0.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8260 1.9610 -0.5550 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 0.0740 -1.8250 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4160 0.8420 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -1.1240 -2.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -1.2900 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.1800 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 0.0740 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -1.2620 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 0.5520 -0.4710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8860 2.0840 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 2.3360 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 2.6860 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 2.4680 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.0880 0.7820 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2470 -0.9980 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.6150 1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 0.0380 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.6620 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3850 0.4970 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 -0.2360 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 1.4480 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 0.1270 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3250 0.8970 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 0.4850 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -1.3290 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -2.4530 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 -3.4120 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -2.3950 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7050 -2.4530 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 -2.7000 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1330 -1.5670 -1.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -0.8370 1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -1.0180 2.3140 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 55 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 14 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 55 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 37 1 0 0 0 0 21 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 45 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 54 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 55 56 1 0 0 0 0 M END > 127-31-1 > -3.43 $$$$ O=C(Nc1cc(C(F)(F)F)ccc1)N(C)C Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -2.2380 1.5390 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 0.3830 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0140 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -0.9380 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 0.6710 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -0.1480 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -1.1930 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 0.3260 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 -0.6370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -1.6190 0.9470 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 -1.2790 -1.2040 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -0.0310 0.1070 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 1.6660 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 2.0550 -0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 2.5080 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 3.5480 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 2.0060 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 2.6730 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -0.6960 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -2.0960 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -2.4090 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -2.7460 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -2.2050 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 -0.4000 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.6230 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9160 -0.5320 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -1.0850 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 2164-17-2 > -3.43 $$$$ CCCCCCCCCC(O)=O Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 4.1910 -0.9240 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -1.8530 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -0.9550 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.0920 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -0.7750 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.6140 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -0.8540 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 0.5580 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 0.6170 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 1.3750 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 0.8170 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 1.7900 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.9240 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.2460 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 0.0760 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 -1.1740 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -0.5720 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 -1.3910 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -0.9710 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 0.6010 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.2570 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.3960 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 1.2050 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 2.0110 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 1.6880 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 0.2140 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9110 0.7440 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -0.5230 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -0.5330 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 0.2540 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -0.3350 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4200 -1.7160 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 M END > 334-48-5 > -3.44 $$$$ S=C(N1)NC(C(C(C)CCC)(CC=C)C1=O)=O Tingjun 3D 35 35 0 0 1 0 0 0 0 0 1 V2000 4.6340 1.0510 -1.3700 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 0.5090 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -0.8220 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -1.4760 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 1.3680 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 2.3140 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 0.9560 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -0.4260 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -0.8980 -0.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2300 -0.6170 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 -2.4260 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -2.9380 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.8410 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -2.6910 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -0.3060 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -0.8250 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.5570 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 1.1870 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 1.4350 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 1.7970 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 1.5740 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 1.0480 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.6490 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 1.3380 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -0.3190 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 0.4810 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -1.2440 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -0.0920 1.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -0.9050 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 1.0220 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 1.8610 2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 1.1160 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -1.3860 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -2.6030 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 1.6650 -1.3970 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 33 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 35 2 0 0 0 0 8 25 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 33 34 2 0 0 0 0 M END > 77-27-0 > -3.46 $$$$ Tingjun 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 -1.8140 2.2780 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.7660 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 2.8630 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 2.5650 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 0.6470 0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8410 0.5990 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.8380 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 0.1480 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.8300 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.7830 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -0.1890 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 1.5050 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9610 0.0920 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 -0.0420 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 -1.1870 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2380 -1.6260 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.0500 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -1.3870 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.5230 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.8630 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6880 -1.9580 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.8730 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.6850 1.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1720 1.5310 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -0.4490 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.4230 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -1.7970 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 -2.2920 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -0.5920 3.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.0540 -0.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5030 2.1500 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 0.5670 -0.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9980 0.7180 -1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.3940 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.4030 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 1.5010 1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 0.6080 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 0.8120 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 0.7840 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -0.8010 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -1.7710 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -0.8920 -0.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9110 -1.8600 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 -1.5480 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -2.8700 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 -1.9380 -1.6400 H 0 0 0 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 17 1 0 0 0 0 5 23 1 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 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 30 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 42 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 37 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 2 0 0 0 0 42 43 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 > 382-45-6 > -3.48 $$$$ O=C(c1ccccc1)OCCCC Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -0.5970 -2.4880 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.3050 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -0.5300 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 0.8600 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 1.4250 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.5480 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1230 2.6280 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 0.8540 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2610 1.3930 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3110 -0.5310 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 -1.0710 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -1.2230 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -2.3030 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.5310 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 -1.2130 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -1.5490 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -2.0920 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.2770 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 -0.8190 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.0120 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 1.0120 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.6520 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 1.5710 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 0.7810 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 0.2130 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 1.7410 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 0.2410 1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 136-60-7 > -3.48 $$$$ Oc1ccc(c2ccccc2)cc1 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 4.6590 0.0160 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9870 -0.7850 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 0.0200 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -0.9770 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -1.7780 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.9460 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -1.7280 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 0.0740 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.0600 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 1.0530 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.8560 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 1.0180 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 1.7870 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 0.0020 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 -0.0190 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.9870 0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -1.7790 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 -0.9610 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -1.7390 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.0770 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.8740 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 1.0470 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.8160 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 22 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 20 2 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 92-69-3 > -3.48 $$$$ Brc(cccc1)c1Br Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6990 -1.7330 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -0.6990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -1.3950 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.4820 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -0.6970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 -1.2410 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 0.6950 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.2380 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 1.3940 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 2.4800 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 0.6990 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 1.7400 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 583-53-9 > -3.5 $$$$ O=S(Nc1ncccn1)(c2ccc(N)cc2)=O Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.6390 -2.8790 1.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -2.6680 0.0240 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.8580 -0.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -1.9520 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -0.5990 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -0.3650 1.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 0.8580 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 1.0430 2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 1.8220 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 2.8060 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 1.4440 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 2.1180 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.2300 -1.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -1.4690 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 -0.7510 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 -1.0380 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 0.4050 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 0.9750 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 0.8670 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 2.0390 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1340 2.7310 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2560 2.4320 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.0460 1.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 0.3260 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -1.1010 1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -1.6630 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -3.7970 -0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 2 27 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 68-35-9 > -3.51 $$$$ c1(Nc2ccccc2)ccccc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -1.2340 0.0480 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.1530 -1.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.0400 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 0.0600 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 1.2130 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.1920 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.1260 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 2.0280 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -0.1140 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 -0.1800 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.2690 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -2.2370 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.1830 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 -2.0930 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 1.1970 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 2.1880 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 1.0980 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 1.9990 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 -0.1510 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -0.2260 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -1.3030 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -2.2810 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.2010 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -2.1060 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 122-39-4 > -3.51 $$$$ C1CCCCCC1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 1.2310 -0.8010 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -0.7080 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -1.3700 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.6080 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -2.6130 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.7540 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.0530 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 -1.8790 0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.7360 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 0.0870 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.2110 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.2390 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.4270 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 1.9600 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 2.0480 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 1.3720 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.3980 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 0.9700 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.5830 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 1.1720 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 0.4760 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 291-64-5 > -3.52 $$$$ O=C(Nc1cc(Cl)c(Cl)cc1)N(C)OC Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 2.4400 2.1280 -0.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.2560 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 1.6340 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 2.6300 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.9500 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.5810 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 2.5530 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 0.9610 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 1.7870 0.9270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 -0.2850 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -1.1060 -0.5200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -0.8990 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -1.8620 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -0.2750 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -0.7640 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -0.0940 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.4220 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.1500 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 0.1290 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.4960 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.4850 1.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -1.7020 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -1.4780 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 -2.3280 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -2.2650 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 330-55-2 > -3.52 $$$$ Cc1cc(Br)ccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.8820 -1.2310 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -2.1810 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.7240 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 -1.4370 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 -0.3870 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -0.9850 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -2.0680 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -0.1900 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -1.0060 -0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 1.2000 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 1.7990 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 2.8820 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.0110 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 1.4940 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 591-17-3 > -3.52 $$$$ Cc(cccc1)c1Cl Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.7830 1.3140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.2190 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 1.0530 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 2.3650 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 0.4280 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 1.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 2.0870 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 0.2060 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.6700 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -1.1810 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -1.8020 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -1.7710 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.8530 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -0.9730 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -1.7680 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 95-49-8 > -3.52 $$$$ O=N(c1c(cccc2)c2ccc1)=O Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 2.6860 1.7100 -0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 0.9320 -0.0030 N 0 3 0 0 0 0 0 0 0 0 0 0 1.5140 -0.0390 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 0.3810 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.7270 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 2.5530 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 2.0470 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 3.0880 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 1.0370 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 1.2880 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 -0.2960 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -1.0700 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -0.6410 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -1.9940 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -2.7780 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -2.3630 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -3.4150 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -1.3850 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -1.6810 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.8990 0.9830 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 18 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 2 1 M CHG 1 20 -1 M END > 86-57-7 > -3.54 $$$$ CC(C)(C)CC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.5260 0.8590 1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.2800 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.3400 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 1.6570 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 -0.0360 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 0.8390 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.6280 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 1.3300 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 0.2410 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -1.0440 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -0.5360 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -1.6680 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -1.7120 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -0.8320 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.4540 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -1.5290 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 0.0060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 0.7320 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -0.6450 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 0.5440 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 75-83-2 > -3.55 $$$$ O=C(N(CC)CC)C(Oc1cccc2c1cccc2)C Tingjun 3D 41 42 0 0 1 0 0 0 0 0 1 V2000 -0.7670 0.6680 2.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.0910 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 0.7950 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 2.2580 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 2.6820 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.6210 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 2.7370 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 2.4220 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 3.8290 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 2.3340 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.1990 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 0.8820 -2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.7210 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -0.0850 -1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 0.8370 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 -0.5350 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 -0.7730 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -1.4600 1.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7110 -1.8680 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -2.0300 1.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.5980 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -2.0430 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -2.7480 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -1.5740 -2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -1.9060 -3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.6760 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.3180 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -0.2490 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 -0.7280 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 -0.3010 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.6500 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 0.5980 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.9320 2.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 1.0810 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 1.7980 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.6530 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.0350 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0280 -1.9480 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.6550 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 -1.5420 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -3.0400 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 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 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 15299-99-7 > -3.57 $$$$ O=S(N(C(C)=O)c1c(C)c(C)no1)(c(cc2)ccc2N)=O Tingjun 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 0.9250 2.6700 1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 1.3720 1.3360 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 1.5230 0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 2.5320 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 2.6670 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 2.4750 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 3.6900 -2.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.9790 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 3.2810 -1.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.3030 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 -0.5410 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.3580 1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -0.6520 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.9790 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 0.6890 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -1.6500 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -2.8840 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -3.3250 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 -2.6530 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 -3.6350 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -1.4630 -1.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -0.2110 -1.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 0.4890 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.8410 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.3970 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.4480 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -2.4770 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 1.1880 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 2.2270 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 0.5620 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 1.1100 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.7250 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -1.3540 -0.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -1.9990 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 -0.6930 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 0.5310 2.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 2 36 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 10 11 2 0 0 0 0 10 22 1 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 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > 80-74-0 > -3.59 $$$$ O=S2(c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1NC(Cc3ccccc3)N2)=O Tingjun 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 0.1340 -2.3380 -2.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -2.1590 -1.4810 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -1.1250 -1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -1.6260 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 -2.6650 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 -0.7440 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.2690 1.2770 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -0.1250 2.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 0.5830 2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -0.5660 3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -1.1200 0.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -2.5080 1.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.5710 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4650 1.5070 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 1.8820 0.9510 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 2.6640 -1.0600 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6530 0.9640 -0.7100 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 1.0380 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 2.0730 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 0.2160 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 0.7110 -1.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 1.7130 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.1890 -1.4040 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1090 0.2320 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 1.1280 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 2.1640 -0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 1.1440 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 0.7580 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 1.0730 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 1.6110 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 0.6950 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 0.9410 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 -0.0070 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6720 -0.3090 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -0.3220 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 -0.8720 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 0.0580 1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -0.2070 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 -1.1980 -0.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -1.4740 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -3.2800 -0.5710 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 39 1 0 0 0 0 2 41 2 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 13 18 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 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 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 37 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 73-48-3 > -3.59 $$$$ Clc1c(Cl)cc(Cl)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.0010 -0.7870 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.3410 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.9940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 2.3130 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 1.2980 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 2.3330 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 0.2660 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 0.6390 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -1.0660 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -1.8700 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 -1.3690 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -2.4100 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 120-82-1 > -3.59 $$$$ O=C(c(cccc2)c2O)Nc1ccccc1 Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -0.1700 -2.0860 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -0.8830 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -0.4510 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8150 -1.4590 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -2.5060 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -1.1350 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 -1.9240 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 0.1970 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 0.4440 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 1.2100 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 2.2420 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 0.8870 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 1.9100 -0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 2.7600 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 0.1290 0.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 1.0760 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 0.0100 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 1.1880 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 2.1500 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 1.1440 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 2.0600 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -0.0720 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 -0.1050 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.2460 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 -2.1960 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.2050 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 -2.1380 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 87-17-2 > -3.59 $$$$ c12ccccc1cccc2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0020 0.7100 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 2.4840 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 0.6960 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 1.2380 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -0.6970 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 -1.2380 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -1.3940 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 -2.4800 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7060 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -1.3970 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -2.4830 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -0.6990 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -1.2400 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 0.6950 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 1.2330 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 1.3980 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 2.4850 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 91-20-3 > -3.6 $$$$ Clc(cccc1)c1C(c(cc(Cl)cc3)c3NC2=O)=NC2O Tingjun 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 2.2430 -1.3260 2.4070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -0.7360 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -0.4640 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 -0.6600 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 0.0720 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.2860 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 0.3400 -1.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 0.7690 -2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 0.0620 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 0.2610 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.4740 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.7450 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 0.3980 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 1.6210 0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 1.7040 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 2.7570 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 4.2440 1.2290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 2.7030 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 3.5900 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 1.4860 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 1.4560 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 0.3170 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -0.8670 -0.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -0.8150 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -2.1240 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -3.0630 -0.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.9780 0.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 -2.3130 0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5440 -3.3840 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -1.6710 2.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.4460 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 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 14 1 0 0 0 0 13 22 2 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 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 1 0 0 0 0 25 28 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 846-49-1 > -3.6 $$$$ Oc1c(I)cc(C#N)cc1I Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.8080 -0.0700 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 0.8550 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -0.0590 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.1460 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 2.9890 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 1.1440 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.0830 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -0.0680 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.0710 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -0.0720 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -1.2770 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -2.2190 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.2690 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -3.1140 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 3 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1689-83-4 > -3.61 $$$$ O=C(C(C)(C)C)C(n2cncn2)Oc1ccc(Cl)cc1 Tingjun 3D 36 37 0 0 1 0 0 0 0 0 1 V2000 -1.5440 0.6760 -1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.5850 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.5470 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 1.1430 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8280 1.1500 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.1290 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 1.8210 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.5510 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.7860 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 2.2980 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 0.5820 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 2.9710 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 3.0580 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 3.7110 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 3.2500 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.5050 -0.3670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2750 -0.2440 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.7560 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -2.5740 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -2.3370 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 -3.6630 -0.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -3.4570 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -4.1690 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -2.3030 1.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.7400 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.5880 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -1.7190 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -2.7080 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0080 -1.5670 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -2.4430 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5620 -0.2900 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1390 -0.0990 0.7430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 0.8350 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 1.8270 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 0.6880 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.5550 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 12 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 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 25 26 1 0 0 0 0 26 35 1 0 0 0 0 26 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 33 1 0 0 0 0 31 32 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 > 43121-43-3 > -3.61 $$$$ CCCCCCCCCCO Tingjun 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 4.3930 -0.6360 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 -1.0350 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9030 -1.4850 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 -0.1320 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.3290 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -0.1920 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.1150 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.9930 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 1.7450 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.5500 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 0.0400 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 0.6300 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -0.6250 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -0.8190 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -1.4560 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.5100 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -0.0430 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -0.7620 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2540 0.5250 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.9200 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 1.4510 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.6960 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.2700 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 1.0550 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -0.1400 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -0.8410 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 -1.1920 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -1.6970 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 -0.4210 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6410 -1.2730 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.0810 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 0.6130 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 1.4070 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 112-30-1 > -3.63 $$$$ Brc1ccc(Cl)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.2640 0.0010 0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 0.0000 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -1.2130 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -2.1590 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -1.2110 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -2.1550 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.0000 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 0.0000 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.1560 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.2120 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 2.1570 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 106-39-8 > -3.63 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(C)C4(O)C(CO)=O)=C1 Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 5.7480 -2.2890 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 -1.4450 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -1.1670 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -1.7240 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.2710 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 -0.1000 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.5280 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2710 2.0060 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.2580 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 2.7260 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 2.2050 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 0.2520 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.0490 2.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 0.4950 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 1.9930 2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0780 1.3500 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 1.3640 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.3500 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.3010 0.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7960 -0.6610 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3180 0.2830 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8810 1.3720 -1.3400 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 -1.0200 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0640 -0.8620 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -2.1710 -1.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -2.8440 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -1.4060 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -1.8230 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.2260 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.2200 -0.8380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5050 0.8230 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 0.6710 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 1.8600 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.7430 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 0.2490 0.5280 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2160 -0.5340 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.3570 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 1.5330 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 2.3050 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 0.8080 0.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8800 0.4930 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 1.9090 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 2.2970 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 1.5340 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 2.7510 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.4340 -0.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9030 -0.3910 -1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1390 -1.3210 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -1.8290 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 -2.2860 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -3.1960 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -2.5480 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -1.3480 2.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6520 -1.5780 3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -2.6220 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -0.6680 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -0.8820 2.3600 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 56 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 56 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 55 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 56 57 1 0 0 0 0 M END > 50-02-2 > -3.64 $$$$ CC(CCC(O)=O)C3CCC4C2C(O)CC1CC(O)CCC1(C)C2CCC34C Tingjun 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 5.3030 0.9370 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4850 1.9030 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 1.0450 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 0.2350 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 0.4570 -0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8140 0.2250 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.8430 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 -0.6310 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -1.2440 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 -1.9600 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -2.1760 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5300 -1.6740 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 -3.2260 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -4.2050 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -3.9450 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -3.3750 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.6220 -0.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2230 2.4680 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 2.0610 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 1.5630 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 3.1350 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.7620 1.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 1.2570 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 2.7000 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.8810 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2390 -0.1000 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5440 0.6950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7380 -0.4610 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 1.4240 1.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1410 1.3920 2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 2.7830 1.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 3.2960 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 0.9060 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 0.5140 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 1.7140 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 -0.2200 0.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7620 0.6550 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9400 -1.3830 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -1.0280 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 -2.0120 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -2.2380 0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1390 -3.1340 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 -1.5070 0.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4510 -1.3040 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -2.6660 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -3.7240 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 -2.5890 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 -1.8820 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 -2.3340 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -2.0340 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -0.3800 -0.7390 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8540 0.3500 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -0.0610 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 1.4140 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 0.2750 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 0.3370 -0.7980 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5580 1.3380 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -0.3130 -1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -1.3100 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -0.4610 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 0.4770 -1.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -0.2570 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 1.0560 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.4250 -0.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7750 2.8450 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 3.2170 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 3.5870 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3040 2.8770 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 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 64 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 64 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 51 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 45 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 65 68 1 0 0 0 0 65 67 1 0 0 0 0 65 66 1 0 0 0 0 M END > 474-25-9 > -3.64 $$$$ CNCCCN1c3c(cccc3)CCc2c1cccc2 Tingjun 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 -2.4190 -2.6310 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -2.4410 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -1.7390 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -3.4880 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -2.8970 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -3.6440 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -3.3240 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -3.7240 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -4.1520 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 -2.1960 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -2.6320 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -1.7830 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -1.0990 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -1.0380 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 -1.3810 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 0.2180 0.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 1.2160 0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 1.8680 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 2.7820 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 3.2760 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 3.0630 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 3.7580 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 2.4680 1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 2.7220 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 1.5480 1.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 1.0780 2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 1.5620 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.4980 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 2.1070 -2.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 1.9910 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 1.9770 -2.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 3.0290 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 1.1450 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 0.3290 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -0.3770 1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -0.9780 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -0.3090 1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.8660 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 0.4820 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 0.5460 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 1.2070 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 1.8300 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 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 34 1 0 0 0 0 16 17 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 M END > 50-47-5 > -3.66 $$$$ C#CCCCCCC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -3.8250 0.7950 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 1.4400 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 0.0720 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.8000 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.3640 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.7590 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -1.0650 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -1.7660 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -1.5790 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 0.1780 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -0.1440 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 0.8080 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 1.0450 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 1.9130 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 1.4520 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.3470 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 1.0690 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.4670 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -0.1890 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2420 0.6010 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.5750 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 -1.0120 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 629-05-0 > -3.66 $$$$ ClC(Cl)(Cl)C(Cl)(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.4590 -0.7350 -1.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 0.0000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -0.9350 1.3890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 1.6690 0.1190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 0.0010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.6670 -0.1180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.7320 1.5000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 0.9350 -1.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 67-72-1 > -3.67 $$$$ Clc1c(ccc(Cl)c1)OCCCC(O)=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -0.4180 -2.4390 0.7270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 -1.2120 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 0.1450 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 1.1200 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 2.1720 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 0.7360 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 1.4960 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -0.6190 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 -1.0850 -0.5730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 -1.5980 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 -2.6510 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 0.5400 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.0430 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.3050 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.9660 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 1.3550 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 1.6900 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 2.1940 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 0.1870 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 0.4920 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.0840 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -1.0570 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.8120 -1.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -1.6850 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -2.1980 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 1 0 0 0 0 M END > 94-82-6 > -3.67 $$$$ Cc1cc2c(N=C(C(N3)=O)C(N2CC(O)C(O)C(O)CO)=NC3=O)cc1C Tingjun 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 0.6450 -3.8130 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -4.5560 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -4.3240 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 -3.2550 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -2.9110 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -1.5350 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.2420 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -0.5890 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -1.1380 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 -0.3700 0.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7380 0.8960 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 1.6830 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 2.9560 -0.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 3.5460 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 1.2320 0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.6090 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.8310 -0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.5660 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 2.5270 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 1.7990 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.9220 -0.2660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4390 0.0200 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 0.5700 -1.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 0.4500 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.8190 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5160 2.7180 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 2.2240 1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 2.7380 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.0540 -0.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8650 0.1620 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 0.6050 -1.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7730 0.1510 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 1.8890 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 1.3240 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 2.7970 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 2.2670 1.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 1.4560 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.9060 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 3.6230 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 4.8400 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -2.5120 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -2.8930 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -3.4070 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -4.8750 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -5.3240 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -5.0380 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -5.3990 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 43 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 41 2 0 0 0 0 9 10 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 15 2 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 16 17 1 0 0 0 0 16 38 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > 83-88-5 > -3.68 $$$$ O=S(NC(NN2CCCCCC2)=O)(c1ccc(C)cc1)=O Tingjun 3D 42 43 0 0 0 0 0 0 0 0 1 V2000 2.5670 3.5870 0.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 2.5490 0.8300 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 2.8190 -0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 3.5670 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.8000 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 0.7710 -0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 0.1120 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 1.0460 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 0.0090 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 0.1110 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 0.2150 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4520 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -1.7690 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -2.0600 1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.8280 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 -1.8650 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -2.8560 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9920 -0.9290 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -1.4720 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3660 -0.7470 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 0.3880 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 0.1860 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 0.8310 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.4370 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 2.3310 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 1.7710 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 1.8440 -2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.0480 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.0440 1.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 0.0140 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.2350 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 -2.0850 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -1.3350 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -2.6080 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 -2.7050 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 -2.6280 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -3.4800 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 -0.2160 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.2680 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 0.9760 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 1.8330 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 2.3380 2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 28 1 0 0 0 0 2 3 1 0 0 0 0 2 42 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 40 2 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 38 2 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 M END > 1156-19-0 > -3.68 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(O)C4(O)C(CO)=O)=C1 Tingjun 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 5.3670 -2.4070 0.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -1.4930 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 -1.1840 -1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9130 -1.7840 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -0.2190 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.0370 -2.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.6350 -0.4950 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1840 2.0880 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 2.2370 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.3450 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.8320 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1310 0.3390 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 1.1860 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.7000 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 2.1490 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 1.4180 1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 1.3710 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 2.4280 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 0.3810 0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7480 -0.5940 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.4800 -0.6390 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7330 1.6630 -1.1870 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -0.6820 -1.5650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7800 -0.3880 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -1.9110 -1.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -2.5210 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 -1.0220 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -1.2260 -2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 -1.9680 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 0.0760 -0.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7740 1.3300 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 1.3690 -2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 1.3370 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 2.2710 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 0.2770 0.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2490 -0.6600 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 1.2360 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 1.1200 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 2.2840 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.7950 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0400 0.3960 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 1.9250 0.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 1.6340 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -0.2360 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1780 0.0700 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 -0.7290 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 -1.7150 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 -2.2850 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -1.5060 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -2.9170 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -3.0650 1.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -3.8100 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -2.4550 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 -0.6580 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -0.8990 2.3350 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 54 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 54 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 44 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 44 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 44 47 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 53 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 54 55 1 0 0 0 0 M END > 124-94-7 > -3.69 $$$$ CC12C(CCC(C3(CCC4=O))C2CCC34C)=CC(CC1)=O Tingjun 3D 47 50 0 0 1 0 0 0 0 0 1 V2000 1.8450 -1.0310 -1.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -0.8660 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.1020 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.5090 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.5400 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3840 0.8760 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 2.0030 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 2.0050 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 2.9720 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 1.9450 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 2.9440 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 1.6950 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 0.9400 0.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1660 1.2910 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 0.7470 0.8560 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9290 0.4750 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 1.9040 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 2.7060 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 2.3430 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 1.2400 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 1.2760 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 1.7000 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -0.2090 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 -1.0620 0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -0.4570 0.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6140 -0.6180 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 -1.9450 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -2.4970 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -2.5240 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -1.8990 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -2.7060 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -2.1090 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -0.4680 0.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5030 -0.3270 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -1.1170 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 0.6230 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -0.4080 -1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5960 1.1640 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 2.1730 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.1140 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -1.3200 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4580 -1.6320 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6150 -1.9410 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.4770 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -2.5280 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 -1.2740 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.4270 1.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 44 1 0 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 38 2 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 25 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 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 33 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 47 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > 63-05-8 > -3.69 $$$$ O=C(c2ccccc2)c1cccc(C(C(O)=O)C)c1 Tingjun 3D 33 34 0 0 1 0 0 0 0 0 1 V2000 1.1610 1.3390 -1.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.5650 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 0.5180 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.6780 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 0.8440 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0310 0.6090 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9420 0.7230 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.3920 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 0.3380 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.2560 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 0.0970 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 0.3230 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.2300 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -0.3110 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -1.6370 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -2.0630 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -2.4350 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -3.4690 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -1.9080 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -2.5480 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.5780 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 -0.0330 0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1720 -0.6910 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 1.3360 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 1.2710 2.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 2.2030 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 2.4150 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 0.0120 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.9860 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.3930 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 0.6650 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.2110 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.2410 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 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 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 32 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 32 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 M END > 22071-15-4 > -3.7 $$$$ O=S(Nc1cnccn1)(c(cc2)ccc2N)=O Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 0.5830 2.8580 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 2.6560 0.1100 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.8910 -0.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 2.1220 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 0.6030 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.2670 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -0.0070 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.5030 -0.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.8270 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.8120 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.9470 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -1.2090 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 0.2840 1.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 1.3960 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.8210 1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 1.2490 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -0.3740 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 -0.8210 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 0.8350 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 1.2830 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -0.3660 -1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -0.8130 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -1.0270 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -2.2390 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0480 -2.7980 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -2.7720 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 3.7860 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 2 27 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 116-44-9 > -3.7 $$$$ O=C(CC)N(c2ccccc2)C1(COC)CCN(CCc3cccs3)CC1 Tingjun 3D 57 59 0 0 0 0 0 0 0 0 1 V2000 -2.8990 -2.5190 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -1.4130 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -1.1930 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 -0.1550 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -1.7450 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 -1.7240 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4820 -2.7920 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -1.1990 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4320 -1.5850 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.3490 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 0.9920 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 2.0030 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 1.8210 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 3.2770 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 4.0440 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 3.5570 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 4.5500 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 2.5660 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 2.7870 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 1.2910 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0550 0.5340 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 -0.5280 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.4080 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.3510 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.4630 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.0250 2.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 0.4070 3.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 -0.1940 3.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 1.4710 3.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.2120 4.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -1.9850 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -2.2710 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -2.7050 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.1800 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -1.7100 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -3.2490 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -1.7230 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -0.7760 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -1.1670 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 0.1950 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -0.5860 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7490 -0.0980 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -1.5620 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 0.2230 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3400 -0.2140 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4560 -1.2410 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2160 0.8410 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 0.7160 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 2.0470 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3220 3.0060 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3960 1.9100 -0.9410 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.2700 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -0.9210 -2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -2.1370 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.1930 -1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.7690 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.0790 -2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 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 31 1 0 0 0 0 22 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 52 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 2 0 0 0 0 44 51 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 57 1 0 0 0 0 55 56 1 0 0 0 0 M END > 56030-54-7 > -3.71 $$$$ Tingjun 3D 44 46 0 0 1 0 0 0 0 0 1 V2000 -0.0780 1.6760 0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 0.5130 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -0.1770 0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8960 -0.2930 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.5290 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.1470 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.7330 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.8500 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 2.2310 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 2.6010 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7050 1.7780 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 2.7760 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 1.5280 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 0.7950 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 1.0120 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 0.8590 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -0.2370 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 -0.3850 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 0.0740 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 1.1810 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 1.7220 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2560 1.5920 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 2.4400 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 0.8960 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3310 1.2380 -0.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 1.9550 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -0.1800 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 -0.6990 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 -0.5880 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -1.4240 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -1.6410 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -2.8860 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.9550 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 -2.0740 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -4.1730 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7160 -4.2010 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -5.3430 0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 -6.2890 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3840 -5.3000 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 -6.2140 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -4.0820 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -4.0910 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.5600 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -2.4260 -0.5990 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 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 43 1 0 0 0 0 5 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 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 29 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 43 1 0 0 0 0 32 41 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 41 42 1 0 0 0 0 43 44 2 0 0 0 0 M END > 129-20-4 > -3.73 $$$$ CC(C)CCC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -1.0930 1.4130 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 2.0380 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.4240 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 1.8860 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.0140 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.0360 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -0.8050 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -0.3180 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5430 -0.8950 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -1.8160 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -0.7470 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.7680 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -0.8530 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.0920 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.7080 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 0.8880 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.0530 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -0.9120 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 0.4440 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 0.7470 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 107-83-5 > -3.74 $$$$ CCc1ccc(CC)cc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -3.4660 -0.0800 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -0.9990 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -0.0970 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.7700 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 0.0290 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -0.8080 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 0.9370 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.0420 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.1570 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -2.1080 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -1.1500 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.0960 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 0.0580 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 0.0610 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2960 0.9930 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.7460 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 -0.1060 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.7240 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -0.1380 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -1.0360 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.2580 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 2.2070 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 1.2500 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 2.1930 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 105-05-5 > -3.75 $$$$ O=NN(c2ccccc2)c1ccccc1 Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 1.1110 3.1040 0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 2.5770 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.2110 0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.5150 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -0.8920 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -1.5060 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5760 -1.5540 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -2.6370 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -0.8320 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -1.3470 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7230 0.5510 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 1.1210 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.2130 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 2.2960 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 0.4840 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.3610 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 0.8220 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -0.3550 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.4510 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 -0.9440 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -1.4960 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -0.8220 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -1.2730 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -0.1180 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.0280 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 86-30-6 > -3.75 $$$$ O=C(OC)C(Cl)Cc1ccc(Cl)cc1 Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -2.0350 -0.6850 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -0.3450 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -1.1600 -0.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -2.4950 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -2.4920 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -3.0290 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -3.0110 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 1.0480 -0.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2480 1.0000 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 2.0040 -0.3310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.7180 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 2.7840 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.6780 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 1.0720 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.4550 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 2.2580 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 0.7920 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 1.0870 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.2530 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -1.1010 -0.4060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -0.6320 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -1.4470 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 0.0330 1.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.2830 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 14437-17-3 > -3.77 $$$$ Cc1cc(cccc2)c2cc1 Tingjun 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -3.2950 -0.6910 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -1.0920 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -1.4860 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 0.0870 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.1520 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.0320 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -2.1040 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -0.5510 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -1.4280 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -2.5040 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.9310 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7590 -1.6190 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.4430 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1600 0.8240 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 1.3270 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 2.3970 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 0.8450 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 1.7200 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 2.7960 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 1.9270 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 91-57-6 > -3.77 $$$$ Tingjun 3D 40 42 0 0 1 0 0 0 0 0 1 V2000 4.0110 -0.1720 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -0.1150 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -1.2330 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 0.2630 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 0.5710 0.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9860 1.6040 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 -0.0660 1.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 0.3590 2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.7250 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.0820 2.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.8590 3.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 -1.7030 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -2.0730 3.8040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -2.0040 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -2.6960 0.6950 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -1.8690 -0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 -2.4790 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -1.2000 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -4.0820 0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4210 -2.3030 1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -1.7240 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.9380 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -1.1120 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -0.6790 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 0.5770 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 1.6640 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 2.4450 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 2.3810 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 3.2700 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 3.8090 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 3.3850 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 4.0450 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 2.7030 -2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 2.8440 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.8590 -1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 1.2100 -3.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 1.8850 -4.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 0.9830 -3.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 0.2930 -3.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -1.3450 -1.8030 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 7 1 0 0 0 0 5 25 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 23 2 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 14 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 40 2 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 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 M END > 17560-51-9 > -3.78 $$$$ Tingjun 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -0.8780 -0.9900 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.4390 3.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.0940 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -1.2780 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -1.4770 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -2.0470 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -2.1500 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -2.5480 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -2.9880 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -2.5170 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -2.9320 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 -1.9660 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.9080 -2.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.2180 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 -2.5770 -2.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -0.8860 -2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.4310 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1460 -0.9680 -0.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -1.4320 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -0.0290 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 1.3490 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.8520 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 1.2150 -0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 3.2110 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 3.8260 -0.5330 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 4.7490 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 4.3650 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 5.7440 0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 2.6730 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 4.7150 -1.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 4.0560 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 3.5600 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 4.2140 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 2.2370 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 1.8620 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.9920 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 5.7300 0.8350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.2390 -0.6610 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 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 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 38 2 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 31 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 25 30 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 14293-44-8 > -3.79 $$$$ O=C2CN=C(c3ccccc3)c1cc(N(=O)=O)ccc1N2C Tingjun 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 4.0830 1.5760 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 0.9530 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 1.4060 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 0.6090 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 2.2390 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.8780 1.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 1.0210 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 1.6120 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 2.1400 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 2.1400 -1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 2.6770 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 3.0860 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 2.6840 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 3.0910 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 2.1790 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3120 2.1800 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 1.6620 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.2990 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.4620 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.3240 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -0.9280 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -2.7020 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -3.5790 0.1810 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5130 -3.7460 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 -4.1050 1.2430 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4210 -3.2550 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -4.3160 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -2.4180 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -2.9020 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 -1.0120 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -0.2400 -0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -0.7640 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.0380 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -1.4710 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -1.2460 -2.1360 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 31 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 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 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 23 1 M CHG 1 25 -1 M END > 2011-67-8 > -3.8 $$$$ CCOc2ccc1nc(S(N)(=O)=O)sc1c2 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 5.0510 0.8850 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 0.4230 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3200 0.2670 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4830 1.8820 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.9540 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 1.5340 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.4340 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.3830 -0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -0.5410 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -1.8680 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -2.6660 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -2.1900 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -3.2270 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -1.1590 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -1.3300 -0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -0.1510 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7950 0.1050 -0.2340 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 0.8290 1.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 1.7430 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 0.1810 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 1.0590 -1.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3970 -1.2100 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 1.2130 -0.0180 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.1660 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 0.5070 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 1.5470 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 452-35-7 > -3.81 $$$$ Tingjun 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 -0.8710 2.5130 0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 1.5700 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0670 0.4310 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.8280 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.3830 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -1.3370 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.6520 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 0.3160 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 -0.3790 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 1.1680 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.8020 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 1.2590 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7070 1.5940 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6750 -0.3060 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -1.1200 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4600 0.0840 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8890 -0.7190 -1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 1.3640 0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 2.4750 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 3.6190 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 3.6840 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 4.7030 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 5.5780 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 4.6620 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 5.5050 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 3.5400 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 3.5130 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 2.4560 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 1.6120 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.1250 -0.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -0.7100 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -0.4250 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.4190 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 -1.2420 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -1.0110 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -2.3570 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -2.9910 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -2.6590 -1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 -3.5270 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6200 -1.8430 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -2.1030 -2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.4330 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -1.4650 -1.6110 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 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 42 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 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 42 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 M END > 50-33-9 > -3.81 $$$$ BrCCCCCC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 3.7400 -0.6070 0.0530 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.4770 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -0.0630 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 1.3880 1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.8200 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 1.5790 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 1.2930 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -0.3590 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 0.0190 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -1.0670 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.1290 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -1.9370 -0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2810 -1.6230 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -0.2950 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -0.9540 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 0.4660 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 0.3690 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.3710 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 0.8610 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 1.1330 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 111-25-1 > -3.81 $$$$ Tingjun 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 3.2240 0.8720 0.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2230 1.0220 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.3330 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 -0.6090 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -0.0790 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.5400 0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6030 -2.4560 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -1.5310 0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -2.3240 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -1.5470 2.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -2.5770 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 -0.9960 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -0.9630 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.5800 1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -1.0850 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 0.5370 2.0450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5650 1.4110 3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 1.1850 3.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 2.4800 3.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 1.2350 4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 0.7900 1.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5940 0.0620 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 2.2020 0.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9230 2.9370 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 2.5710 0.8090 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1760 3.0810 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 3.5460 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 4.5610 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 3.2530 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 3.4750 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 4.3640 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 3.4920 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.1570 0.5070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9090 1.5720 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2390 2.3770 1.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4680 1.3850 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 3.2400 2.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 2.7850 3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 4.2270 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 3.4580 4.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 4.1210 4.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4740 3.9520 3.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 2.1810 4.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 2.2800 5.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1060 1.4140 5.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 1.1620 4.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 2.9490 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5090 4.0050 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9670 2.4020 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3510 2.8610 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 1.4010 0.6880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7310 0.5720 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 1.1730 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 0.1050 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -0.2370 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.4440 1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 -0.5890 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.6270 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 0.5010 2.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.4430 3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 1.2810 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 2.3520 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 1.6270 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 3.3400 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 2.1950 0.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1590 3.0320 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.3530 -1.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 2.2290 -0.7590 H 0 0 0 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 65 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 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 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 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 51 1 0 0 0 0 35 36 1 0 0 0 0 35 47 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 42 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 46 2 0 0 0 0 44 45 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 56 59 1 0 0 0 0 59 61 1 0 0 0 0 59 60 1 0 0 0 0 62 64 1 0 0 0 0 62 63 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 67 68 1 0 0 0 0 M END > 83-49-8 > -3.82 $$$$ c1cc(OCCCC)ccc1C(=O)OCCN(CC)CC Tingjun 3D 48 48 0 0 0 0 0 0 0 0 1 V2000 -0.1360 -1.8430 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -1.6240 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 -1.4600 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.9890 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.6540 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -1.1710 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 0.2360 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.4750 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 0.4500 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 1.1460 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 2.1910 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 0.9940 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 0.9270 -1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 1.5310 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.1140 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 1.3190 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6860 2.3570 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0360 1.2230 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1240 0.6770 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -2.3280 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -2.4960 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -2.7120 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -3.1790 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -2.4340 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -2.6660 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -3.1050 -1.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -2.1990 0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 -1.7580 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -1.7370 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9560 -2.4760 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -0.3630 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 0.0040 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.4990 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 0.6190 0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 1.0300 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.6490 1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 0.1510 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9470 1.7890 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 2.7030 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5080 2.0790 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 1.1790 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 1.7820 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 2.5790 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 2.1980 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.4390 -1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 0.9730 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 2.3460 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.7610 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 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 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 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 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 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 42 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 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > #3772-43-8 > -3.84 $$$$ CC(CC)c1ccccc1 Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -1.3680 -1.9260 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -2.2200 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -2.7420 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -1.8380 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -0.6160 -0.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2690 -0.7880 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 0.5090 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 0.1680 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 0.7280 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 1.8010 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 2.2360 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 1.6250 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 2.5410 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.2840 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 0.2030 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 0.3580 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.4950 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 0.8770 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.2940 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.5230 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -0.2040 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -0.3680 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -0.4920 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 -0.8810 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 135-98-8 > -3.89 $$$$ Clc1c(cccc2)c2ccc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.1850 -2.5820 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -0.9590 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -0.6740 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.6640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -2.7210 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1680 -1.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -2.0960 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 0.2840 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 1.0170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 2.0560 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 0.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 1.7040 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.7510 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.3960 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 2.1930 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 0.0670 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -0.1610 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 90-13-1 > -3.93 $$$$ CCCCCCOC(c1ccc(N)cc1)=O Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 1.7530 2.3430 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 3.0660 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 1.6480 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 2.8880 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 1.6260 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.0860 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 2.3750 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 0.6800 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 0.2520 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 1.2660 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -0.4540 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 -1.0610 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -0.0320 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.3730 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -2.1430 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -0.8140 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -2.0570 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.3480 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 -2.5810 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -3.0600 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -2.8020 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.4550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -0.9180 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -1.4420 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 0.2690 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.6600 -2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 0.9250 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 1.9840 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 2.4970 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 2.5800 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.3570 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.8070 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -0.8240 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -1.2810 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -3.6640 0.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 21 22 1 0 0 0 0 21 35 2 0 0 0 0 22 33 2 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 31 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 13476-55-6 > -3.95 $$$$ Oc1c(cc(Cl)cc1)Cc(cc(Cl)cc2)c2O Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -2.7510 2.3110 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 2.7910 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 0.9750 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 0.4150 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.9750 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.4730 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -1.7490 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -3.4400 -0.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 -1.1700 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -1.7720 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 0.1980 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6800 0.6610 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.2850 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 2.0840 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.7920 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 0.5980 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 0.1750 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 0.3660 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -0.4940 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -1.0080 2.3260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.7560 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -1.2810 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.3520 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3370 -0.5690 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 0.3200 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.7070 -2.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 0.3620 -3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 97-23-4 > -3.95 $$$$ c12cccc(C=C3)c1c3ccc2 Tingjun 3D 20 22 0 0 0 0 0 0 0 0 1 V2000 -0.0020 -1.2210 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -1.8360 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -2.9200 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -1.0450 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 -1.5330 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 0.3620 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.9570 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 0.9590 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 2.3540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 3.2100 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 2.3560 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 3.2140 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.1700 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 0.9630 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 0.3670 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 0.9630 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -1.0410 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -1.5270 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -1.8350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -2.9180 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 208-96-8 > -3.96 $$$$ CC34CCC2c1c(CCC2C3CCC4=O)cc(O)cc1 Tingjun 3D 42 45 0 0 1 0 0 0 0 0 1 V2000 -3.2270 -1.5010 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -2.3130 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -1.9440 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -0.8490 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.7340 0.0980 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5650 -1.6700 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -2.6540 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -1.2810 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.8520 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -2.2760 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -2.6140 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5630 0.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4770 -0.6540 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -0.4260 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 0.8320 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 2.0690 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 2.9390 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 2.2540 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 1.9590 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 1.9520 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 2.8520 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 0.6840 -0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4870 0.7380 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 0.4990 0.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5380 0.3610 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 1.6540 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 1.6010 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 2.6500 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 1.4230 -0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 1.8440 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.8070 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -0.0740 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.6880 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.9380 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 1.8940 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7550 -0.1800 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -0.0180 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 -0.8750 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2220 -1.4230 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 -2.3010 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -1.5410 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -2.5170 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 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 22 1 0 0 0 0 12 14 1 0 0 0 0 14 41 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 34 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 39 2 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 M END > 53-16-7 > -3.96 $$$$ Cc1c(ccc3c2nccc3C)c2ncc1 Tingjun 3D 28 30 0 0 0 0 0 0 0 0 1 V2000 -3.6770 1.4280 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 2.0830 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 1.2040 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 1.9690 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 0.1750 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 0.2010 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 1.4020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.3640 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 1.4030 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 2.3640 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.2010 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.0330 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -2.2130 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -2.2070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -3.1860 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.0560 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5770 -1.1300 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 0.1770 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.4320 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 1.2070 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 2.0060 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 2.0520 0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -1.0330 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.2140 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -2.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -3.1900 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 -1.0600 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5730 -1.1370 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 27 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 2 0 0 0 0 12 23 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 3248-05-3 > -3.97 $$$$ OC4CCN(CC4)CCCN2c1ccccc1Sc3c2cc(C#N)cc3 Tingjun 3D 49 52 0 0 0 0 0 0 0 0 1 V2000 -5.5900 -0.1100 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 0.6030 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0530 -1.1150 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 -1.9490 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 -0.5720 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -0.0050 0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -1.4030 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 0.3290 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 1.2510 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.6430 1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.2770 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -1.6110 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.9320 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -2.3650 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 -1.5760 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -0.9320 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -2.5770 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -0.2080 1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 0.8290 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 -0.7820 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -0.6990 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 -0.4620 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 -1.7940 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 -0.1520 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 0.5600 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -0.9670 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 0.4480 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 1.8820 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 2.6680 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0580 2.2110 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 4.0620 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 4.6260 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 4.7260 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 5.8090 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 3.9890 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 4.5170 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 2.5880 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 1.7940 -1.0670 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.0970 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -0.4100 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -1.7970 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -2.2470 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 -2.6290 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0260 -4.0210 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -5.1420 0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -2.0970 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 -2.7220 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 -0.7430 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -0.3380 -1.1400 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 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 48 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 46 2 0 0 0 0 43 44 1 0 0 0 0 44 45 3 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2622-26-6 > -3.98 $$$$ Tingjun 3D 33 33 0 0 1 0 0 0 0 0 1 V2000 -0.5710 -2.7830 -3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -2.3540 -3.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -3.7080 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -2.0910 -3.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -3.0650 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -3.5790 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 -1.7770 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4360 -1.1860 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -2.0470 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 -0.8870 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -1.0630 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -1.8480 1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 -0.2420 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -0.4210 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 0.1330 -1.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 0.2910 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.9550 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 1.7340 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.7840 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.6950 0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6660 2.4630 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 2.4040 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 1.7050 2.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 3.1460 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 2.9260 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 0.9620 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8930 1.8040 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 2.7530 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -0.2450 1.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -4.0300 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -4.9860 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -3.6360 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 -4.2350 -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 5 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 5 7 1 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 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 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 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > 15687-27-1 > -3.99 $$$$ Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 1.4680 2.6100 3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 2.1090 3.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 2.8210 4.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 3.5700 2.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 1.7480 2.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 2.5230 2.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 2.8330 3.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 3.4260 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.9280 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2860 0.4120 3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 0.5710 4.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 -0.2250 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -0.1570 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 1.5480 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 1.3700 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 0.6750 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.1080 -0.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 -0.7200 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -1.5350 -2.4600 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 -0.6290 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -0.7810 -1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.0030 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6680 0.4400 -2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -1.0150 -1.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -0.3940 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -0.5920 -0.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -0.2540 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.9280 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 -2.1570 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -2.6810 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -1.9980 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -1.7960 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 -1.2630 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -2.9920 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 0.4500 0.2280 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 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 35 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > 886-50-0 > -4 $$$$ CC1=CCC(C(C)=C)CC1 Tingjun 3D 26 26 0 0 1 0 0 0 0 0 1 V2000 -3.6670 -0.0160 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 0.3970 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1360 -0.9900 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 0.6370 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -0.1140 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -1.2900 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 -2.2090 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -1.4260 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -2.1560 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.8520 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 -0.0930 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5680 0.1750 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.1510 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 1.0560 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.9210 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 1.3110 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.8880 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -1.2030 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -2.1120 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -1.1920 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 1.0000 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5420 1.9670 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 0.7360 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.1790 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 1.7790 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 1.7560 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 5989-27-5 > -4 $$$$ Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1OC Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0590 -2.3960 -0.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -2.2930 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -1.1190 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 -0.9190 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.2980 -0.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 0.3920 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.6580 0.0440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 1.4890 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 3.1150 -0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 1.2740 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 2.5990 -0.4770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.0400 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.3610 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -0.0700 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 0.1650 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 -0.9550 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.7600 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 2539-17-5 > -4.02 $$$$ O=C1C(Cl)=C(NC)C=NN1c2cc(C(F)(F)F)ccc2 Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -1.8520 -2.7060 -0.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -1.5930 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -0.4420 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -0.7250 -1.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 0.7560 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 2.0200 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 2.7620 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 2.4520 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 2.0390 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 3.5410 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 2.1780 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 0.7010 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.5430 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.1930 2.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 -1.2380 1.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 -1.3930 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -0.2900 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.6220 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.2850 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 0.9730 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8000 0.8050 0.5480 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.3850 -1.2870 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 2.0430 0.6310 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -1.4510 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -1.4810 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -2.5790 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6770 -3.4800 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -2.5410 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 -3.4230 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 28 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 27314-13-2 > -4.04 $$$$ CCNc1nc(N(CC)CC)nc(Cl)n1 Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 4.9600 -0.4770 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -0.3680 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7830 0.4910 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -1.1960 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -0.9420 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.2410 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -1.8930 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -1.1740 0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -1.9910 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -0.1140 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.4610 0.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 0.5270 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 0.2020 0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -1.2070 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.4460 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -1.8570 0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 -1.5750 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -1.1310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -2.6610 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -1.2440 1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7730 1.2480 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 1.0350 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 2.2180 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 1.3690 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 0.4450 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 2.1730 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 1.5950 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 1.8170 0.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 2.0360 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 3.6730 0.5120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 1.1440 0.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 28 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 30 1 0 0 0 0 M END > 1912-26-1 > -4.06 $$$$ O=C(SCC(Cl)=CCl)N(C(C)C)C(C)C Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -0.4850 1.8860 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.2640 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 1.6480 1.4160 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.9000 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 2.4080 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 2.5860 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 0.5920 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3200 1.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 0.1730 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 0.7370 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.2880 -1.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 0.2990 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 -1.0620 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.9270 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -1.9120 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.3830 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -2.1680 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -2.8510 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -1.8170 1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -1.1460 2.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -2.6060 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -2.3100 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 0.4540 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 0.3660 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 1.8490 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 1.9910 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 1.9800 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 2.6650 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -0.5580 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -0.5550 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -1.5750 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -0.3200 -0.9100 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 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 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 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 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 M END > 2303-16-4 > -4.08 $$$$ Clc1cc(C(c4ccccc4Cl)=NCc3nnc(C)n23)c2cc1 Tingjun 3D 35 38 0 0 0 0 0 0 0 0 1 V2000 0.7900 4.6260 -0.6360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 3.1260 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 1.9340 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 1.9670 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.7100 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.5310 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -0.6650 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 -0.8390 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 -0.8500 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -1.0290 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -1.1630 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 -1.0500 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -1.1990 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -0.8790 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 -0.8980 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.6860 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 -0.4360 -2.5210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.5450 -1.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -1.5200 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -0.6650 -2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -2.4210 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -1.5220 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -2.4150 -0.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6890 -2.0160 0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -0.8840 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 -0.2130 1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 0.5460 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -0.9460 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 0.2500 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.4990 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 0.6980 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 1.9050 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 1.9470 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 3.1160 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 4.0450 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 34 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 31 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 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 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 30 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 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 28911-01-5 > -4.08 $$$$ CCCCCCCCCC(OCC)=O Tingjun 3D 38 37 0 0 0 0 0 0 0 0 1 V2000 5.3210 0.3960 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 0.1660 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -0.4870 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 1.1990 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 0.8120 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 1.6880 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 1.1370 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4270 -0.3040 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 0.0610 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -1.1310 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.8670 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.6600 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -1.3680 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 0.1560 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9580 -0.3620 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 0.8650 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.9480 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.6770 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 1.5470 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.1010 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 0.7690 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 -0.5580 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -0.7550 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -1.3180 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -1.5030 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 0.0300 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.6360 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.5470 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 1.0750 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1370 0.6570 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.6340 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2140 -0.8770 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0450 -1.4290 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -0.5700 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5740 0.2080 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3660 -1.5260 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4190 -0.3100 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 2.2550 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > 110-38-3 > -4.1 $$$$ C34C2CC(C)C1=CC(C=CC1(C)C2(F)C(O)CC3(C)C(C(C)=O)(O)CC4)=O Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 1.3300 -0.7480 -0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8090 -0.2490 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -1.0090 -1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0160 -1.4610 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 -2.1210 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8990 -3.0170 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -2.4450 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -1.8650 0.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9630 -2.2260 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -2.7610 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -2.6630 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -3.8140 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 -2.5210 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 -0.3790 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 0.1670 1.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.4040 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 1.5970 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 2.3990 0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4900 3.4290 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 1.8630 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 2.5000 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 0.4440 -0.8390 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3670 -0.1360 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -1.0920 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3650 -0.2940 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 0.5320 -2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 0.3690 -1.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0600 0.4250 -2.7970 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 1.5750 -1.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8510 1.5530 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 2.8690 -1.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 3.5360 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 1.5240 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.3570 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 1.7570 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 0.1680 0.5670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8380 -0.4020 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -0.5330 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.3710 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.2820 2.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.1600 0.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8350 1.3350 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 1.5400 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 0.5980 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 2.0190 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 2.1950 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 2.1180 0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 0.2160 2.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.0890 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -1.2230 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -1.1300 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -1.8560 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -1.9040 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -2.4470 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -2.6370 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 2.0900 2.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 53 1 0 0 0 0 1 3 1 0 0 0 0 1 36 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 27 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 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 56 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 41 50 1 0 0 0 0 41 42 1 0 0 0 0 41 48 1 0 0 0 0 42 43 1 0 0 0 0 42 47 2 0 0 0 0 43 46 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 M END > 426-13-1 > -4.1 $$$$ Tingjun 3D 37 38 0 0 1 0 0 0 0 0 1 V2000 0.0990 2.3390 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.5120 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 1.7100 -0.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 2.6560 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 0.8370 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.4240 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.5040 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 0.6280 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0070 1.0980 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -0.7600 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -1.3780 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -1.3520 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 -2.4350 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -0.5570 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -1.0570 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 0.4060 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.0780 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 0.0910 -0.6190 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6660 0.5890 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.4250 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -1.7370 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -1.9550 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9240 -1.8560 -1.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -1.4440 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -2.9460 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -1.3900 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 -1.6630 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -1.9080 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 0.1170 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 0.6310 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 0.4000 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 0.5760 0.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8610 0.1320 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 2.0970 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 2.6130 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 2.4110 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.4460 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 32 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 25 1 0 0 0 0 23 24 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 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 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 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 M END > 1982-49-6 > -4.11 $$$$ O=C(C(C1=O)C(c2ccccc12)=O)C(C)(C)C Tingjun 3D 31 32 0 0 0 0 0 0 0 0 1 V2000 -0.8890 1.1640 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.5980 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.4270 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 0.4810 -1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.4810 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 2.6890 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -0.8720 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -0.5650 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -1.4370 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 -2.5110 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -0.8890 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -1.5450 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6730 0.5040 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 0.9100 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.3710 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 2.4470 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 0.8110 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 -2.0060 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 -0.0180 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -0.5890 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 0.1880 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -1.3870 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 -1.0120 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 -1.1380 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.7570 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -1.6050 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 -1.9240 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 1.0810 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 1.9010 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 0.6870 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 1.5160 1.2740 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 19 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 28 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 83-26-1 > -4.11 $$$$ CC(C)Cc1ccccc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.9980 0.7990 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 1.8790 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 0.3780 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 0.6530 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 0.1460 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 0.6180 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -1.3470 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.4920 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -1.8900 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -1.8090 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.3760 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -0.2950 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 1.3890 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 0.2180 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4230 -1.0290 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8820 -1.9030 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.1680 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.1400 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4660 -0.0630 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -0.1710 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.1830 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 2.0460 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 1.3230 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 2.3000 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 538-93-2 > -4.12 $$$$ CC(C3=CC2)(CCC(O)C3)C1C2C(CCC4=O)C4(C)CC1 Tingjun 3D 49 52 0 0 1 0 0 0 0 0 1 V2000 1.7380 -0.8800 2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.1210 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.0800 2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -1.7680 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.4750 0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1350 0.8390 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.8760 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 2.7730 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 1.8330 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 2.4520 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 2.3030 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -1.5500 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 -2.5400 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -1.3630 -1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.6190 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 -2.0540 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 -2.3120 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2790 -0.2510 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3400 -0.3350 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 0.1370 -1.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5970 -0.5910 -2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.8550 0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.7210 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0520 1.8270 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 -0.4010 0.4860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4720 -1.4350 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 0.3890 -0.7920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0600 -0.0680 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 0.3150 -1.1410 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1680 1.0480 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 -1.0730 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -1.0820 -2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -1.8590 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -1.4020 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -0.9870 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 -2.4790 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 -0.6830 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -1.0170 0.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9430 0.5590 0.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8850 1.7370 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6160 1.8930 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 2.6690 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 1.5640 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 0.8220 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 1.9010 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 0.5840 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 0.1420 1.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 0.8720 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -0.6850 2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 12 1 0 0 0 0 5 25 1 0 0 0 0 5 6 1 0 0 0 0 6 22 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 1 0 0 0 0 9 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 22 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 23 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 39 1 0 0 0 0 37 38 2 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 43 1 0 0 0 0 40 42 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 49 1 0 0 0 0 47 48 1 0 0 0 0 M END > 53-43-0 > -4.12 $$$$ Cc1c(cccc2)c2c(C)cc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.9450 -2.9280 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -3.3220 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -3.2950 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -3.3380 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -1.4200 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 -0.7070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.3720 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -2.4570 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.6700 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -1.2060 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.7160 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 1.2650 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 1.4010 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 2.4860 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 0.7180 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 1.4070 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 2.9130 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 3.2620 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 3.3150 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 3.3330 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 0.6750 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.1840 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.7140 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 -1.2450 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 571-58-4 > -4.14 $$$$ Clc2cc1ccccc1cc2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -4.0950 0.8430 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 0.2540 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.1580 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.2250 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 0.6890 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.5760 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 2.6510 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.0900 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.7840 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -0.2820 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -0.6550 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1750 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -2.2430 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.7070 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -1.5980 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 -2.6730 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.1180 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -1.8200 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 91-58-7 > -4.14 $$$$ CC(C)(c1ccccc1)CC Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -1.0420 -0.1500 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 -0.8850 -2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.3430 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.8370 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -0.2370 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.6120 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -2.4450 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7470 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -1.7330 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.0670 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.1530 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.1620 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -0.9830 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.8410 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 0.2790 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.4120 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 1.3700 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 2.3590 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.1970 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 2.0760 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 0.9010 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.9650 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 1.8730 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 0.7850 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -0.0520 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.6970 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 0.6570 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 2049-95-8 > -4.15 $$$$ OCCN(CC4)CCN4CCCN1c3c(ccc(C(F)(F)F)c3)Sc2c1cccc2 Tingjun 3D 56 59 0 0 0 0 0 0 0 0 1 V2000 6.1510 -1.7540 -1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 -1.5540 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -1.2590 -2.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -0.3380 -2.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -2.0020 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -1.0650 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.8790 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -2.0200 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5100 -0.0080 0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2570 1.3680 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8910 2.0500 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 1.4810 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 1.8490 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 2.9120 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.3140 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -0.1370 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 -1.1610 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 0.4850 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 0.2900 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.4130 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 0.2210 2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.6630 1.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.1630 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6370 2.1300 2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 3.2340 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 1.5170 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 2.3380 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 0.9850 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 0.5600 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 -0.3420 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 0.9780 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 0.2730 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5490 -1.0100 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.1480 -1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -2.4230 -1.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -2.5320 -2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -3.5730 -1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 -4.5470 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 -3.4780 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -4.7240 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 -4.9480 1.8750 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -5.8630 0.1090 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 -4.6470 1.4300 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -2.1920 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -2.1170 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 0.2670 -2.3130 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 1.4660 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 1.3650 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 2.3590 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 2.3090 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 3.4120 0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5660 4.1580 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 3.5050 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 4.3270 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8370 2.5380 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3650 2.6180 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 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 16 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 22 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 48 1 0 0 0 0 32 33 1 0 0 0 0 33 44 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 46 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 47 55 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 2 0 0 0 0 55 56 1 0 0 0 0 M END > 69-23-8 > -4.15 $$$$ Tingjun 3D 39 40 0 0 0 0 0 0 0 0 1 V2000 0.7940 4.9610 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 4.8910 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.9950 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 5.6860 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 5.4450 -1.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 4.4450 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 3.9450 -2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 4.3740 -3.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.8270 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.3650 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 2.2300 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.9330 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 0.0250 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -0.4160 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -0.2000 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -1.0080 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -1.2390 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -1.1910 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -0.8810 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -1.0350 -2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.2820 -2.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 0.0310 -3.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 -1.5850 -0.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -1.2750 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.6330 0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -2.5130 1.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -3.7190 1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -4.5860 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 -3.8050 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -3.7260 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -2.5030 2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.5090 3.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -2.7840 3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -3.2200 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -0.9420 0.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 2.8310 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.3750 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 3.9420 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 4.3790 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 38 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 36 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 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 2 0 0 0 0 18 23 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 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 35 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > 14214-32-5 > -4.16 $$$$ COc1ccc2c(ccc(C(C)C(O)=O)c2)c1 Tingjun 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 -5.5210 -0.0830 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 -0.6710 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3510 0.3800 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 0.6790 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4570 -0.9780 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 -0.4340 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 0.9210 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 1.6730 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 1.3350 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.3940 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.4020 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -0.9620 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -1.8990 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -2.9510 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.4990 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -2.2590 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -0.1540 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 0.2150 -0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6700 -0.0500 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 1.6920 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 2.0290 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 1.8620 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 2.3330 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.5980 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -0.8010 1.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -0.4360 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -0.9980 0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 0.7890 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 1.8430 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 -1.3630 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 -2.4120 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 30 2 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 28 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 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 28 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 22204-53-1 > -4.16 $$$$ CCCCc1c(OS(=O)(N(C)C)=O)nc(NCC)nc1C Tingjun 3D 45 45 0 0 0 0 0 0 0 0 1 V2000 -1.1930 -3.0700 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -2.2140 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -3.9640 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 -2.9080 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -3.2410 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -2.3600 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -4.0810 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -3.5420 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -3.9410 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -4.3580 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -2.3530 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -2.6580 -2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -2.1580 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.0800 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 0.1260 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.1190 -0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.4850 -0.3770 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 2.4270 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.0410 -0.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2650 0.0160 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4080 0.4200 1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2300 -0.3210 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -0.8550 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5760 2.2240 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 2.9570 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 1.9130 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 2.6920 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 1.8610 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 1.2680 -0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.2340 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 2.3970 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 2.0950 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 3.3720 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.6680 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 2.9560 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 4.6130 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 5.0660 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 5.3600 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 4.3750 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 0.1260 -0.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.0080 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -2.1980 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 -2.7780 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -1.8840 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -2.8360 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 41 2 0 0 0 0 14 15 1 0 0 0 0 15 29 2 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 18 2 0 0 0 0 17 28 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 40 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 1 0 0 0 0 33 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > 41483-43-6 > -4.16 $$$$ Clc4cc1c(cc4)Sc3c(cccc3)N1CCCN2CCN(CCO)CC2 Tingjun 3D 53 56 0 0 0 0 0 0 0 0 1 V2000 1.3740 5.1250 -1.4050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 3.8240 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0980 2.5570 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 2.4080 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 1.4670 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 1.6890 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 2.9610 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 3.1200 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3080 4.0370 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 5.0250 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 0.3830 2.0870 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -0.6130 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.6220 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -1.4350 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -1.4360 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 -2.2260 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 -2.8480 -1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.2120 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8610 -2.8260 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4150 -1.4090 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8260 -1.4120 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.1880 -0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -0.6470 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.6610 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -0.7630 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -0.0920 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.9020 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.0400 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.0010 -1.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 -0.4850 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -1.8850 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -1.4620 0.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -2.4730 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -3.2680 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -2.9700 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8850 -1.9300 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 -2.1190 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 -2.4990 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.4800 0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -0.0320 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0010 -0.5570 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 -0.2570 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 1.4640 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5100 1.7630 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1400 2.0800 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 1.7260 -1.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 1.1070 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -0.1070 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 0.9530 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4980 -0.6730 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -0.3690 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 0.5710 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -0.6220 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 51 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 48 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 M END > 58-39-9 > -4.16 $$$$ CC(C3CC2)(CCC(O)C3)C1C2C(CCC4=O)C4(C)CC1 Tingjun 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 1.8660 0.0880 -2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 1.0050 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 0.2830 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 -0.6750 -2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -0.3830 -0.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8470 0.6540 0.4560 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4510 0.3060 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 2.0280 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 2.7210 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 2.4690 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 1.9650 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 1.8970 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.9250 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 -1.7400 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -2.2380 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -2.4360 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 -1.6010 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -2.5770 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 -1.3070 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.6040 0.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6610 -0.9970 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4250 -0.4790 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 0.1290 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 0.7630 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 1.4330 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.2310 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 -0.5370 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3570 -1.1410 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 0.8240 -0.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7180 1.1400 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 0.6920 -0.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8520 1.6900 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -0.2110 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 0.3310 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -1.0710 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3470 -0.7200 -1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 0.0100 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 -1.6810 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -0.8450 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -1.5760 1.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 0.0970 0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4440 1.1630 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 1.6670 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 0.7140 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 1.9340 1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 -0.6440 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1290 0.0520 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.3780 2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.3630 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -1.7690 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -2.2410 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 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 29 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 24 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 41 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 2 0 0 0 0 41 42 1 0 0 0 0 41 46 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 M END > 481-29-8 > -4.16 $$$$ CCc1c(cccc2)c2ccc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -3.1270 -1.0780 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.3230 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 -2.0300 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -0.8210 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.1900 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -2.1170 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -1.3160 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 -0.0150 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -0.1680 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -1.4130 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -2.3390 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -1.5060 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -2.4770 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 -0.3630 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 -0.4390 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7340 0.8800 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 1.7660 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 0.9930 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 2.2630 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 3.1570 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 2.4070 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 3.3960 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.2860 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 1.4470 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 1127-76-0 > -4.17 $$$$ c1(Cc2ccccc2)ccccc1 Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 -1.2640 -0.0150 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.0050 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -0.8760 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.8580 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 0.0130 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 1.2160 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 2.1490 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 1.2360 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 2.1740 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 0.0520 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.0660 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.1520 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -2.0770 0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 -1.1720 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -2.1230 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 1.1750 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 2.1230 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 1.1570 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 2.0830 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 -0.0470 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -0.0560 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -1.2340 0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -2.1740 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.2190 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.1530 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 24 2 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 101-81-5 > -4.17 $$$$ OC1(C(OC)=O)c3c(ccc(Cl)c3)c2c1cccc2 Tingjun 3D 30 32 0 0 1 0 0 0 0 0 1 V2000 -0.0250 1.0470 2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.3090 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.7270 0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0320 1.9600 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 2.7150 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 3.8660 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 4.5540 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 3.5740 -1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 4.3800 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.2480 -1.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 -0.2770 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4710 -1.4870 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -2.5520 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 -3.4850 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -2.4080 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -3.2390 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 -1.2130 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 -1.0840 0.2680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4090 -0.1350 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 0.7880 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.3800 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.1110 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6640 0.2460 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 1.2290 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -0.6830 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 -0.4250 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -1.9430 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -2.6520 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -2.2980 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -3.2730 -0.8140 H 0 0 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 22 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 11 19 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 29 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 2536-31-4 > -4.18 $$$$ Tingjun 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -4.6140 0.7490 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 1.6190 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4660 0.1860 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 1.1010 2.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.1100 1.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.7100 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 -1.2960 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 0.0460 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.4050 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 0.6240 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -0.0420 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 1.5000 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 1.0450 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 1.6610 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.1620 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 1.8860 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 2.7110 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 2.3920 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.0640 0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 0.7130 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -0.5630 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.7960 -3.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -1.7700 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 0.1880 -3.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 -0.0260 -4.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 1.4450 -3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 2.2350 -3.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 1.7000 -2.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5690 2.7160 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -1.7400 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -2.6620 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -1.7570 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -1.8130 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.6710 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -2.8220 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -0.8040 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 0.5680 0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 1.4750 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 2.5420 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 1.0450 2.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 1.7700 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 -0.3140 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -0.6580 2.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -1.2360 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.2960 1.8520 H 0 0 0 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 10 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 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 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 37 1 0 0 0 0 19 20 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 32 1 0 0 0 0 30 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 44 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 M END > 50-49-7 > -4.19 $$$$ O=C(CCl)N(c(c(CC)ccc1)c1CC)COCCCC Tingjun 3D 47 47 0 0 0 0 0 0 0 0 1 V2000 -1.7200 -1.8930 1.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -1.8820 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -3.0420 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -3.2870 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -2.7930 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -4.5170 1.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 -0.7840 0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.2310 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 0.0000 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.3050 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -1.9190 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -1.0800 -2.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 -2.1280 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -1.5910 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -3.0650 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 -2.3800 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 1.0470 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.9060 -1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 2.2810 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 3.0780 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 2.5010 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 3.4830 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 1.4910 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 1.7190 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 1.5590 0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.9620 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 3.0840 2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 3.1050 2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 3.8840 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 3.3060 2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -0.7670 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -1.5570 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.2050 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 -1.0110 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -0.9090 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -1.6460 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -1.1840 -2.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3090 0.4940 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 0.5260 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 1.2090 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 0.9730 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 1.9850 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 1.0520 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.0830 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -0.9030 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 -0.0500 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 0.5320 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 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 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 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 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 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 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > 23184-66-9 > -4.19 $$$$ ClC(Cl)(Cl)C(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)NC=O Tingjun 3D 36 36 0 0 1 0 0 0 0 0 1 V2000 4.7130 -1.5340 -0.4170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -0.0530 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.0990 1.9690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9180 1.3340 -0.3030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.0810 -0.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5240 0.5720 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -1.2140 -0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 -1.1070 -1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -0.5260 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -2.1180 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.5580 -1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.3990 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -1.2530 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -0.3900 0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.0850 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1740 -0.3030 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 1.5250 1.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 1.8190 1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 2.5280 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 3.5180 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 2.4170 -1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.3510 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 -2.1310 0.2060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8440 0.3230 1.1810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 0.1590 -1.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 -1.6370 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 -1.5540 1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -2.4930 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -1.9430 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -1.7970 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -3.0160 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.9080 0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 0.4810 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 2.2670 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.6660 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 2.9940 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 5 7 1 0 0 0 0 7 29 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 26 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 M END > 26644-46-2 > -4.19 $$$$ CC(OP(OC(C)C)(SCCNS(=O)(c1ccccc1)=O)=S)C Tingjun 3D 47 47 0 0 0 0 0 0 0 0 1 V2000 -1.8880 -3.3470 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -3.2610 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -3.3620 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -4.3080 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -2.1930 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -2.4090 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.9990 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 0.1690 0.2940 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 0.6340 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 1.9660 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.6150 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 2.4870 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.8150 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 3.4830 -2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 2.5600 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 1.9470 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 1.2910 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4330 1.5540 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0730 2.9500 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 1.7120 1.6140 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.0070 2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.7820 3.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 0.1610 3.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 0.5830 1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.4710 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 -0.3960 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 1.5650 0.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 1.8440 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 1.9310 0.4210 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 2.2700 1.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 0.4050 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -0.3750 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 -0.0670 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4540 -1.5590 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 -2.1690 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -1.9530 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 -2.8710 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4080 -1.1620 -1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 -1.4660 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 0.0230 -1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.6310 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 2.8570 -0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 -0.4720 -1.0400 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -2.1030 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -1.8900 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 -3.0420 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 -1.3100 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 2 0 0 0 0 29 42 2 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > 741-58-2 > -4.2 $$$$ O=S(NC(NC2CCCCC2)=O)(c(cc1)ccc1C)=O Tingjun 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 2.0670 3.4420 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 2.5450 0.3750 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1190 2.0910 0.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 2.1870 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 1.6300 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 1.2110 -0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 0.8020 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 1.0650 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 2.0040 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -0.0930 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 0.0560 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.1040 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -1.4590 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -1.7080 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -2.2240 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -1.5400 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -1.2980 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -2.5720 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -0.5960 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 -0.6940 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0100 -0.9020 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 0.8710 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 1.3780 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 1.3630 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 1.5470 -2.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 1.0630 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9760 1.1580 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 2.1240 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 -0.0050 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 0.0670 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -0.1800 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -0.2730 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -1.3390 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -2.3060 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1480 -1.2600 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -2.5060 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -2.7360 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -2.3900 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3340 -3.3580 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 2.9400 1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 26 1 0 0 0 0 2 3 1 0 0 0 0 2 40 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 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 22 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 26 27 2 0 0 0 0 26 31 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 35 2 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > 664-95-9 > -4.21 $$$$ Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -0.3060 1.6800 0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 0.5360 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 0.0020 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 0.5680 -1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 1.3570 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 0.1200 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 0.5570 -2.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -0.8850 -1.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -1.2310 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 -1.4400 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -2.2110 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -0.9950 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -1.8510 1.9600 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.3370 -0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 -1.2360 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.1190 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -1.1450 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -2.0600 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 -1.0060 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -1.8050 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 0.1560 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 0.2650 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 1.1790 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 2.0860 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.0430 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.8600 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 15310-01-7 > -4.21 $$$$ CC(CN(C)C)CN1c(cc3OC)c(cc3)Sc2c1cccc2 Tingjun 3D 47 49 0 0 1 0 0 0 0 0 1 V2000 -2.4500 -1.8360 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.3340 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.6960 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.2090 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.8680 -0.7250 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6300 -0.0230 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -1.4750 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 -0.9220 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -1.2640 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 -2.9440 0.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -3.2950 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -2.7820 1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 -4.3760 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -3.0620 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -3.4290 2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -2.9490 2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -3.2520 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -4.5120 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -0.3520 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 -1.2150 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5150 -0.0260 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.7580 -0.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.7170 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.0440 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 -0.6550 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6430 0.0050 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5790 -0.7820 -0.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -0.0690 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 0.8410 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8630 -0.7180 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 0.1740 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 1.5190 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0830 1.5560 1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3940 2.1820 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 0.7860 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 0.8000 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 2.4950 2.2160 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 2.8700 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 1.9850 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 2.4040 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 1.8110 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 3.6170 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 3.9120 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 4.4470 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 5.3890 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 4.0760 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 4.7410 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 39 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 38 46 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 M END > 60-99-1 > -4.22 $$$$ Nc1c(cc2ccccc2n3)c3ccc1 Tingjun 3D 25 27 0 0 0 0 0 0 0 0 1 V2000 2.6520 -2.1860 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -2.4380 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -2.7820 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -0.8070 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 -0.2890 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1150 -1.0920 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -2.1740 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 -0.5190 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -1.3020 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -2.3870 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -0.6930 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7210 -1.2970 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 0.6940 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8820 1.1750 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 1.4690 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 2.5520 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.8860 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 1.6750 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.1130 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 1.9600 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 3.0340 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 1.4610 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 2.1430 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 0.0880 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -0.2820 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 24 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 578-06-3 > -4.22 $$$$ S=P(OCC)(OCC)SCCSCC Tingjun 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 2.2430 0.0070 2.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -0.0130 0.5640 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 1.4880 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 2.5360 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 3.4590 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 2.6570 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 2.3530 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 2.0920 -1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7720 3.2680 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 1.5510 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -0.5010 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -1.6670 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.6550 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -1.6170 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -2.9480 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -2.9400 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -3.8160 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -3.0790 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.1290 0.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6030 -0.2960 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -1.0050 1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -0.1110 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.0180 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 1.3650 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.7960 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 1.0010 -0.8850 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 -0.4870 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 -0.6300 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -1.3780 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 -0.3470 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 -0.2690 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 0.5290 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 -1.2310 -0.1300 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 298-04-4 > -4.23 $$$$ O=C(Oc1cc(C(C)(C)C)cc(C(C)(C)C)c1)NC Tingjun 3D 44 44 0 0 0 0 0 0 0 0 1 V2000 4.2710 1.3480 -0.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 0.2960 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 0.0300 -1.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 0.0740 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -1.1250 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 -2.0450 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.1490 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -2.4970 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 -3.4830 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -3.7320 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -3.0690 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 -4.4310 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.3840 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 -1.9290 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -1.7870 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 -3.3700 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -3.0940 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -3.3330 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -4.0200 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.3960 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1050 0.0950 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 0.0980 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 1.3360 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 2.6830 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 3.2090 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 2.4880 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 3.4060 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 4.1440 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 3.7390 -1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 4.0280 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 3.3710 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 4.6630 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 2.5630 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 1.9660 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 3.5460 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1040 2.1040 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 1.2940 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 2.2060 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -0.7630 0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.5620 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -0.6500 1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 0.0410 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -0.2700 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 -1.6380 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 39 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 37 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 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 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 37 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 33 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 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > 2655-19-8 > -4.24 $$$$ N#Cc(c(Cl)ccc1)c1Cl Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 3.6350 -0.0020 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.2050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -2.7420 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 -1.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -2.1400 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 0.0020 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 2.1410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.2060 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 2.7400 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 1194-65-6 > -4.24 $$$$ C#CCCCCCCC Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 4.2770 0.9130 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 1.6720 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 0.0570 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.9900 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.9740 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -1.9690 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.8550 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.7130 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.9260 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.4440 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.4360 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 1.2940 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.7140 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 1.6970 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4810 0.8060 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 -0.3320 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -0.0290 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -1.2920 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -0.5450 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -1.2930 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -0.9660 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1960 0.7220 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.1800 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 0.4910 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 1.4590 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 3452-09-3 > -4.24 $$$$ CCC1CCCCC1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.7080 -0.2720 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 -1.3440 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 -0.0700 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -0.0330 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 0.5590 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 0.2910 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.6100 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 0.4350 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.7380 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 1.4030 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 2.4050 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 1.5220 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 0.9620 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 1.6900 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 1.0000 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.4290 -0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.3820 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.7630 -1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -1.4640 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -2.3510 -0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 -1.8010 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -0.9850 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -1.7150 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.0070 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1678-91-7 > -4.25 $$$$ CC(C)CC(C)C Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.6050 1.0430 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6480 0.4850 -1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.5440 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.8260 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 0.1220 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 0.7390 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -0.8240 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.2600 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -1.4600 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.4730 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -0.6980 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.3420 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -1.3790 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 0.1130 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1540 0.7210 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6280 1.0460 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 0.4980 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 1.5340 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.8390 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -0.8370 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -1.4900 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -0.2770 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.4690 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 108-08-7 > -4.26 $$$$ CC1C(C)CCCC1 Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 1.0510 1.7590 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 2.4990 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.0400 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 2.2860 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 1.1100 -0.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0790 1.9400 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.4240 0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5730 1.1210 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.1280 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 -0.6070 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.2600 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 1.0430 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.8440 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -0.5780 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -1.5520 1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 -1.5560 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.2140 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -2.6290 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.3290 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.8390 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 -1.8060 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 0.1520 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 0.4510 -1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 0.2590 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 2207-01-4 > -4.27 $$$$ Cc1c(cccc2)c2cc(C)c1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.3710 -2.7690 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 -3.1430 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -3.2140 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -3.1280 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -1.2630 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.4570 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.9880 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2150 -2.0610 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -0.1550 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -0.5870 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 1.2260 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 1.8740 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 1.7810 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.8630 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 0.9570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.5370 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 2.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 0.7450 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1800 1.3930 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 2.1210 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.6550 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 1.9030 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -0.6470 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -1.2620 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 M END > 575-41-7 > -4.29 $$$$ CC(OCC(C4(O)CCC3C2CCC1=CC(CCC1(C)C2C(O)CC34C)=O)=O)=O Tingjun 3D 61 64 0 0 1 0 0 0 0 0 1 V2000 -4.9360 2.9720 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 3.0390 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 2.4420 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 3.9870 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 2.3000 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 0.9580 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3780 0.2140 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -0.0010 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7000 0.7670 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -1.1130 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -1.3320 -0.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0320 -0.9950 -1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5620 -1.6200 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8180 -2.8110 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -3.4830 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 -3.2070 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -2.8380 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.9590 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -3.6980 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.4750 0.6650 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4040 -1.2740 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -1.4480 -0.4200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6210 -1.8920 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -2.3380 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -3.3300 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.5090 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.7170 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.5880 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -2.4130 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -0.3880 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 -0.1850 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -0.9560 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 1.1110 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 2.2700 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 2.7780 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 2.9790 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 1.7830 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 2.6470 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 1.4230 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 0.6530 0.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0680 1.2890 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 0.6060 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 1.6000 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 2.1910 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 -0.0260 -0.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0600 -0.2050 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 0.8640 -1.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6530 1.8980 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.4460 -2.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.1690 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.8660 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5020 1.5030 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.3780 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -0.5090 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9090 -0.2320 1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.1100 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 0.0960 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 0.5710 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 1.2280 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 -1.9710 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1840 2.9290 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 61 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 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 60 2 0 0 0 0 11 14 1 0 0 0 0 11 54 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 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 54 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 2 0 0 0 0 30 40 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 51 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 55 58 1 0 0 0 0 55 57 1 0 0 0 0 55 56 1 0 0 0 0 M END > 50-03-3 > -4.3 $$$$ O=C2Oc1c(C=C2)ccc(OC)c1CC=C(C)C Tingjun 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 -4.5150 2.3150 0.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 1.3080 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 1.1850 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 0.0200 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -1.0500 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.9440 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 -1.7800 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 0.1640 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 0.2700 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -2.2030 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -3.0370 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -2.3140 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -3.2400 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.2580 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.3450 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -2.6350 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5910 -3.3490 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -2.9910 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -2.5350 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -0.0330 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 1.1800 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 2.0960 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 1.0750 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 1.4230 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.3340 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 1.6760 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 1.8090 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 1.9600 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 2.6720 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.9110 -2.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 1.8050 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 1.7090 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 1.0230 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 2.7800 -0.9460 H 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 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 10 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 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 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 484-12-8 > -4.31 $$$$ O=C(O)CCCCCCCCCCCCCC Tingjun 3D 47 46 0 0 0 0 0 0 0 0 1 V2000 6.4680 -1.7640 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -0.5550 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 0.0950 -0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 1.0620 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6600 0.3740 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -0.1970 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 1.1190 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.0620 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 1.7990 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2720 1.6300 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.1110 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 0.7000 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -0.5500 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 -0.7590 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -1.4300 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -1.4210 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 0.0080 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -0.7160 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 0.6010 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8940 0.9380 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 1.4490 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 1.7340 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 0.2600 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 1.0290 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.1570 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.8530 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -1.2970 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 -1.6630 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -0.4210 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -1.3050 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -0.0730 1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 0.6680 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 0.8980 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 1.5960 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 0.3360 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 1.2000 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.2210 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -0.9190 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1830 -1.0890 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0210 -1.7940 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 -0.8750 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -1.8550 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2080 -0.7150 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7750 0.1790 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2880 0.0340 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5270 0.1170 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 1.1900 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 M END > 1002-84-2 > -4.31 $$$$ c1(c2ccccc2)ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7390 -0.0030 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.0020 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.1000 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.9640 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.1000 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 1.9570 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.0020 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.0010 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -1.0970 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4090 -1.9530 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -1.1010 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 -1.9680 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 1.0990 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.9650 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 1.0990 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 1.9570 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 0.0010 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 -1.0990 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -1.9550 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 -1.1010 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -1.9660 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 21 2 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 92-52-4 > -4.31 $$$$ CC(CCCC1)C1C Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 1.7130 1.1290 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 0.5450 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 1.4630 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 2.0220 -0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 0.3040 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9250 0.0600 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 1.1390 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2070 0.9240 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 2.2070 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 0.8950 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.1330 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 1.8080 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 0.4590 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.3000 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 1.2720 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -0.8120 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.6820 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.7760 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -1.0180 -0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2140 -1.4920 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -2.0200 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 -1.7080 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.0050 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -2.1470 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 6876-23-9 > -4.33 $$$$ Brc2cccc1ccccc12 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -2.3650 -2.6410 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 -0.8920 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 0.1730 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -0.0090 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 1.4830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 2.3080 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 1.7370 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 2.7710 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 0.9630 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 1.9910 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 -0.0660 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.1620 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 -1.3870 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -2.1920 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.6860 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 -2.7350 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.6640 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 90-11-9 > -4.35 $$$$ Tingjun 3D 69 72 0 0 1 0 0 0 0 0 1 V2000 -4.2270 0.7350 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 -0.0770 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0100 0.3770 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 1.5560 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 1.1980 0.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4170 1.8410 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -0.0180 0.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5710 -0.6250 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -0.9430 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.3880 2.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 -1.7810 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -1.4280 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 -2.3190 0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -1.6820 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -0.2200 0.7030 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2160 0.5700 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.2850 0.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3010 0.0110 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4530 -1.6480 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -1.9770 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.4180 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.6240 0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2240 -1.9380 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.2680 -0.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3080 0.5310 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -0.5100 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 -1.4660 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8210 -0.4630 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5010 0.6510 1.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1500 0.2990 2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 2.0700 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8910 2.7080 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3690 2.5750 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 2.0590 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 1.8610 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 3.0650 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 0.9590 -0.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3110 0.7050 -0.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1650 0.2250 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 1.9620 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 2.4790 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 2.6640 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 1.6650 -0.8500 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6060 2.3750 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 0.2120 -0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4110 -0.7440 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -1.7880 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -0.4860 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -0.7240 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 2.0110 -2.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.5640 -2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 1.4420 -1.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1880 0.6750 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 2.3540 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 1.6670 -1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9110 0.8140 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0900 1.5210 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4760 -2.6250 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4010 -2.8210 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 2.1060 -0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1620 2.7800 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 2.7840 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 1.4240 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8970 2.1760 -2.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 0.7320 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 0.6850 -2.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 1.4990 -1.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9120 0.9070 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 -0.5160 -2.1510 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 60 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 45 1 0 0 0 0 9 11 1 0 0 0 0 9 10 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 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 58 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 26 28 1 0 0 0 0 26 27 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 56 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 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 37 52 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 50 1 0 0 0 0 45 46 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 50 51 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 58 59 1 0 0 0 0 60 62 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 63 65 1 0 0 0 0 63 64 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 66 69 2 0 0 0 0 67 68 1 0 0 0 0 M END > 547-75-1 > -4.35 $$$$ Oc1ccc(C(CC)=C(CC)c2ccc(O)cc2)cc1 Tingjun 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 3.4200 -3.7910 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -4.3120 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -2.5680 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 -1.7750 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -2.1130 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 -0.5610 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 0.0360 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 -0.1380 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.1300 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 2.3720 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 3.2680 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 2.2800 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 2.6470 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 2.7360 -1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 3.5850 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 1.8550 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.1470 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.3920 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 2.1170 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 3.0290 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8570 3.2110 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 3.5060 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 2.6590 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 4.1230 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -0.0820 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -0.3200 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 0.3930 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 -1.5020 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -1.6980 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -2.4420 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -3.6120 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -4.0410 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -2.2150 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -2.9490 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -1.0320 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9460 -0.8630 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.9340 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -0.6170 -1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -2.1540 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -2.7660 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 39 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 37 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 35 2 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 33 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 56-53-1 > -4.35 $$$$ O=C(O)c2c(cccc2)Nc1cc(C(F)(F)F)ccc1 Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 -1.2200 -1.2970 2.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.5300 1.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -2.5680 1.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6470 -2.5720 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.6570 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 0.6160 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 1.4560 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.4320 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.0400 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.6930 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -0.2330 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -0.5760 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -1.0830 -0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -2.0910 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 1.0130 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 0.3360 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 0.9730 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.2060 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.1040 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.2530 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.5180 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -1.8820 0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -2.5930 -0.3610 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 -1.4010 -1.8390 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.9060 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 0.9000 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 2.0810 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 2.9790 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 2.1120 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 3.0290 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 29 2 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 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 530-78-9 > -4.36 $$$$ O=C1C=CC2(C)C(CCC3C2C(O)CC4(C)C3CCC4(O)C(COC(C)=O)=O)=C1 Tingjun 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 6.0610 1.1010 2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.7690 1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -0.6130 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 -1.3150 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -0.9740 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -2.0080 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -0.0330 -0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6340 -0.0370 -2.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.0490 -2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.5730 -2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 0.3470 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.4010 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 2.4370 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 3.2690 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9460 2.8680 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.8790 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 2.6650 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.6320 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 0.6430 -0.1420 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9120 0.9690 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -0.5160 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5390 -0.9570 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.6060 0.7430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0020 -2.5350 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -1.1890 1.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -1.8990 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -1.9170 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -2.9970 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -1.4750 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.3810 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5250 -2.1760 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -2.6800 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 -2.9920 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5420 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 0.1520 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1000 0.5600 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 0.6280 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 1.6530 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.6130 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -0.3740 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 0.1300 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -0.9060 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -1.3660 -0.0700 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0410 -2.6400 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -3.2310 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0320 -1.0550 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -0.0700 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 -0.3730 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5220 -0.0880 2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.2360 1.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 2.2460 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9520 2.0570 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 1.3360 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 1.7480 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4540 3.0150 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 3.2530 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.6950 2.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 1.7460 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 2.7620 1.2770 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 58 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 58 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 43 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 57 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 2 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 58 59 1 0 0 0 0 M END > 52-21-1 > -4.37 $$$$ Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 0.2350 -3.2690 -0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -2.0930 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.1130 -0.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -1.5170 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -1.2470 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -2.5940 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 -0.7960 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -0.2060 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8010 0.5270 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3960 1.3130 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 0.9820 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7260 -0.5910 1.2430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.6970 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -2.4910 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 -0.4420 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4430 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 -1.3720 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.7490 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 0.7240 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 1.9610 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 2.8880 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 1.9690 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 3.4660 0.3490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 0.7780 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 0.8400 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 3 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 101-27-9 > -4.37 $$$$ OC1CCC2(C)C(CCC3C2CCC4(C)C3CCC4=O)C1 Tingjun 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 -5.6170 -0.0520 -0.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 -0.7910 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 -0.1780 -0.8380 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0650 -0.1770 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -1.4990 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0870 -1.6170 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -2.3320 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -1.6270 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 -2.5630 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.7380 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.4270 0.3240 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7340 -0.4230 1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -1.3550 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.3970 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -0.3250 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 0.8860 -0.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7590 0.8250 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.1430 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 2.9960 -0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 2.4080 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.0150 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.9020 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 2.0220 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 0.7460 -0.4840 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3890 0.8100 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 -0.5230 0.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5140 -0.5690 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -1.7830 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -2.6910 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -1.7950 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -1.8790 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -2.7510 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -2.0930 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 -0.6090 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9240 -0.5630 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 -1.4040 2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9340 -0.6260 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 0.3540 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 0.6000 -0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4190 0.4200 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.7510 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 2.5970 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 2.1270 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 1.1110 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.2810 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 1.4700 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.3660 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -1.2400 -0.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4990 1.0290 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 1.1740 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 1.9350 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 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 49 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 39 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 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 39 1 0 0 0 0 34 47 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 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 2 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 M END > 53-41-8 > -4.4 $$$$ Brc1cc(cccc2)c2cc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -4.2500 -0.8510 -0.0130 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 -0.2260 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -1.1430 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -2.2110 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.6850 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -1.5820 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -2.6550 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -1.1100 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.8120 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.2590 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 0.6210 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 1.1640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 2.2280 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 0.7080 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 1.6100 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 2.6820 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.1440 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 1.8560 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 17 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 580-13-2 > -4.4 $$$$ Clc4cc1c(cc4)Sc3c(cccc3)N1CCCN2CCN(C)CC2 Tingjun 3D 49 52 0 0 0 0 0 0 0 0 1 V2000 -1.4150 4.9840 1.5530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 3.7300 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 2.4040 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 2.1860 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.3510 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 1.6800 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 3.0210 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 3.2740 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 4.0440 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 5.0790 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 0.4340 -1.8980 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 -0.9130 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -1.0040 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 -2.1060 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -2.1820 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 -3.0890 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 -3.9270 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1900 -2.9930 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9390 -3.7580 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -1.9130 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7290 -1.8510 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 0.0020 0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -0.5030 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -1.5870 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.3480 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 0.1440 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 1.1790 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.1850 2.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -0.5880 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.0130 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -1.5110 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -0.9420 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -1.8610 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -2.7280 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -2.2770 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 -1.2090 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.3050 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -1.7880 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.2280 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 0.6490 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5090 0.1430 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 1.7300 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.4420 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 0.5290 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 1.5830 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.0610 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 0.2380 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.1440 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 0.0480 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 47 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 43 1 0 0 0 0 40 42 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 49 1 0 0 0 0 47 48 1 0 0 0 0 M END > 58-38-8 > -4.4 $$$$ O=C(OCCCC)c1ccccc1C(OCCCC)=O Tingjun 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -0.7910 -1.7490 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -0.7040 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -0.4050 -0.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4240 -1.4240 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 -1.1840 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 -2.4070 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0960 -1.4570 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0320 -2.0220 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -2.0210 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3640 -0.0880 1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9300 -0.2430 2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 0.3710 1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 0.8800 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 0.4340 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 1.7870 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 1.1820 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 0.4710 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 1.6860 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 1.7480 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 2.8340 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 3.7740 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 2.7790 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 3.6810 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 1.5770 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 1.5700 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 0.4070 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.8280 -2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5140 -1.3670 -1.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -0.8980 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 -1.4110 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.1660 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -1.2390 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.6310 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -2.2770 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -1.0480 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -1.2520 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -1.7890 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.3440 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 1.1130 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 0.4650 2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 0.5190 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -1.3460 -2.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 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 16 1 0 0 0 0 13 15 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 27 42 2 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 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 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 84-74-2 > -4.4 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(C)=O)=C1 Tingjun 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 5.5970 -1.3140 1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 -0.9710 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -1.9410 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -2.7460 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -2.3910 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1280 -1.2540 -1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.0290 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.9570 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 0.0590 -0.8380 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4150 0.8680 -2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.1360 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 0.2820 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.7980 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 0.8760 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 2.2600 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 2.6090 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 2.9760 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 2.3160 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 3.0130 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 2.7340 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 0.9340 0.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7260 0.5960 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 -0.1220 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3110 0.0800 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 -1.5170 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -2.2520 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.8610 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -1.5530 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -2.4730 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -1.6210 1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 -0.3090 0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1240 -0.3550 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -0.8560 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 -0.9410 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.6320 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 0.9110 0.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2960 0.8350 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 2.0960 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 2.9380 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 2.4610 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 1.5120 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 1.9880 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0600 1.7220 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 -0.0100 0.7800 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2630 -0.1540 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5120 -0.8420 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5460 -2.2890 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9420 -2.8870 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1720 -2.3940 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5790 -2.6490 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -0.3740 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 0.4140 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5920 1.0150 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 52 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 52 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 46 47 1 0 0 0 0 46 51 2 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 52 53 1 0 0 0 0 M END > 57-83-0 > -4.43 $$$$ CC(C)Nc1nc(NC(C)C)nc(Cl)n1 Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 4.1810 0.0500 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 -0.2600 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 -0.8440 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.5090 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 1.0410 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 1.9670 0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 1.3940 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.5100 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.8560 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 2.1010 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 0.6140 1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 1.3610 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -0.4690 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 -0.1900 0.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.1870 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 -0.9620 -0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -1.8800 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 0.0500 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6160 0.0820 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 1.4290 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.4260 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 2.1840 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 1.7580 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 -0.3430 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -0.3980 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -1.3250 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 0.3830 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -2.4310 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -2.5910 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -4.1640 -0.1670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -1.6730 0.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 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 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 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 24 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 30 1 0 0 0 0 M END > 139-40-2 > -4.43 $$$$ O=C1C(c3cc(C(F)(F)F)ccc3)=CN(C)C=C1c2ccccc2 Tingjun 3D 38 40 0 0 0 0 0 0 0 0 1 V2000 0.6400 1.7500 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 0.5340 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.1460 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 0.5790 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 0.0600 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.8610 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 0.6920 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6630 0.0500 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8190 0.5670 0.1710 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -1.2870 0.4120 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 0.1680 2.0220 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 1.8970 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4270 2.4160 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 2.4420 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 3.3760 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 1.7830 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.2190 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -1.4820 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 -2.0610 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -2.2700 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 -3.7220 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -3.9960 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -4.2280 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -4.1100 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 -1.6360 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -2.3130 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 -0.3110 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 0.2640 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 0.1030 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.4370 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 0.6460 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 0.5210 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 1.3500 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6850 1.7750 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 1.5140 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 2.0600 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4620 0.9760 1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 1.1180 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 16 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 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 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 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 37 2 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 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 59756-60-4 > -4.44 $$$$ CCCCCCC=C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 3.1090 -0.0480 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 -0.0530 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 0.9470 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -0.7670 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -0.4180 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -1.4100 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -0.5020 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 0.6090 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 0.3050 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.5680 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.8470 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 1.6180 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.2800 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -0.3950 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.1200 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -1.1350 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -1.0710 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -2.0290 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -1.3270 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 -0.3380 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -0.7820 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 0.7640 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.2650 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 1.1900 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 111-66-0 > -4.44 $$$$ c1(N=Nc2ccccc2)ccccc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -1.3600 1.1450 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 2.3490 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 2.3440 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 1.1400 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.7450 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 1.3540 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -0.4210 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -0.7240 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.1920 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.0970 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -0.7950 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -1.3910 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.3720 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.6840 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 0.4250 1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.7810 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 -0.7520 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -1.3130 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -1.2040 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -2.1200 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -0.4780 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -0.8270 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 0.7000 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 1.2770 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 23 2 0 0 0 0 1 15 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 103-33-3 > -4.45 $$$$ Tingjun 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 -2.1380 -1.9430 -2.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2040 -1.7500 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8730 -1.6010 -4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -0.6680 -4.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.5000 -4.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -2.7860 -4.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 -2.7380 -4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -2.8930 -5.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.0790 -1.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0240 -0.2530 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -0.4090 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.1210 -2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 0.3960 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 0.1680 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 0.7860 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -0.0730 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.4820 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 1.1170 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 1.1530 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -0.6280 2.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3080 -0.8180 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.2160 3.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 0.7290 3.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 1.0490 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 1.7940 5.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 1.4610 5.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6580 0.1470 5.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 1.2510 3.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.9640 2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -2.5510 3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.5550 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.7700 2.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -1.2650 3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -2.7430 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.9520 0.9230 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5990 -0.0140 1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 0.6850 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.5900 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.6010 2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.8780 -0.2110 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0200 -2.2400 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -3.1320 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -2.8920 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -3.8780 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.7950 -1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -3.4720 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -4.8790 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -3.4760 -2.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0240 -4.1900 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0710 -3.8760 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 -4.0110 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 -5.2750 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -3.9230 -3.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 -5.0860 -4.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 48 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 8 1 0 0 0 0 6 7 1 0 0 0 0 6 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 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 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 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 21 1 0 0 0 0 20 29 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 53 54 2 0 0 0 0 M END > 853-23-6 > -4.46 $$$$ Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -0.2330 -0.8650 2.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 -0.1460 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.4750 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 -1.1940 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.1400 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.2580 0.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 1.0830 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 1.5690 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.4100 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 2.1550 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.7770 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.1710 0.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 0.2800 -0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 0.1930 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 0.9190 1.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 1.4090 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 -0.6370 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1940 -0.6930 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -1.3830 -1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2390 -2.4060 -2.0230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 -1.3040 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -1.8830 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -0.4690 -1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.4040 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 3380-34-5 > -4.46 $$$$ CC1CCC(C)CC1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.1400 0.2740 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 1.1760 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 0.4680 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.5260 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 -0.1120 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -0.2730 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 1.0210 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.9530 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 0.7680 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 1.2670 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 1.9900 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 1.7520 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 -0.0090 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -0.1030 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.0890 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 0.1270 0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -0.7760 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 0.9900 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -1.2520 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -2.1520 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -1.1730 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -1.4320 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -1.9910 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.0750 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 589-90-2 > -4.47 $$$$ Fc(cc(C(C(O)=O)C)cc2)c2c1ccccc1 Tingjun 3D 31 32 0 0 1 0 0 0 0 0 1 V2000 -0.6220 2.3100 -0.4620 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.0720 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.9370 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 1.8480 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.3250 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -0.5390 -0.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6190 -1.2340 -0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 0.6970 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1560 1.6130 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 2.3390 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8800 0.8980 -1.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.1790 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -0.5920 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -2.1880 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9270 -1.2580 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -1.4390 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 -2.4410 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -1.2950 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -2.1900 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.0300 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.1200 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.7590 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.5520 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.6330 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 -1.3250 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2580 0.3780 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 0.4780 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 1.2640 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 2.0540 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 1.1360 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 1.8340 1.1500 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 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 15 1 0 0 0 0 12 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 21 30 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 M END > 5104-49-4 > -4.49 $$$$ Brc(cc(Br)cc1)c1Br Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.1070 2.4560 -0.0040 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 0.9870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 1.2860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 2.3190 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.2510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 0.6510 -0.0060 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -1.0780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -1.8900 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -1.3740 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -2.4160 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.3430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -0.8480 -0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 615-54-3 > -4.5 $$$$ ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -1.4010 -1.5160 1.6420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.6880 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -0.9620 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -1.2730 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -2.3670 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.8220 -2.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.8900 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -1.6910 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -0.9770 -1.3800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 0.4090 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 0.1190 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.1190 1.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 1.4550 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 2.3120 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 2.1480 -1.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.8500 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 1.0710 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.7050 -0.8270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 M END > 319-86-8 > -4.51 $$$$ CCCCCCC Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 2.9090 -0.4580 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.7000 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 -1.3980 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 0.0290 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 0.4540 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 -0.0450 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 1.3430 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 0.9070 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 1.6610 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 1.4210 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -0.2080 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 0.2420 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.8900 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 -1.0340 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -1.7590 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 -1.6280 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -0.2300 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -0.9270 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 0.4580 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 0.5410 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 -0.1290 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 1.0400 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 1.3120 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 142-82-5 > -4.53 $$$$ Clc(cccc2)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.8520 2.6640 0.6200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.1190 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 1.0370 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 1.9190 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -0.1810 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 -0.2430 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.3190 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2650 -2.2690 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -1.2410 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -2.1420 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.0190 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.0200 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.6420 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -1.1850 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -0.6020 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -1.1150 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 0.1340 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.7490 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 1.2890 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.7070 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.2180 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2051-60-7 > -4.54 $$$$ CCNc1nc(NCC)nc(Cl)n1 Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 3.2260 -1.1010 1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -1.1920 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -0.3140 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -2.0440 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.7920 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.1360 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -1.5890 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 -0.7490 -0.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.5780 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 0.3700 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 0.1480 -0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 1.2060 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5180 1.0550 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.9640 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -0.0510 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 0.2470 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 -0.2740 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -1.2850 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 -1.0670 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -2.0900 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -1.6550 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 2.4450 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 2.5380 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 4.1030 0.0680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 1.5690 -0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 M END > 122-34-9 > -4.55 $$$$ Clc(c(Cl)ccc1Cl)c1Cl Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 1.5800 -2.6380 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -1.1410 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 0.0790 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 0.1670 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 1.2890 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.2370 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 1.2890 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 2.2360 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.0810 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 0.1770 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -1.1410 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -2.6360 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 634-66-2 > -4.57 $$$$ O=C1CCC2C(CCC3C2CCC4(C)C3CCC4(C#C)O)=C1 Tingjun 3D 48 51 0 0 1 0 0 0 0 0 1 V2000 5.4750 -0.7450 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -0.6290 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.8250 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -2.6690 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 -2.0880 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -1.5470 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -1.4570 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 -2.4070 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.2420 -0.9870 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4370 0.0500 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 0.8920 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3900 2.2420 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 2.9630 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 2.6400 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 2.1880 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 3.0080 0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.3740 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.8400 0.2580 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8950 0.7060 1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.3180 -0.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4080 -0.1280 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.6810 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -2.3980 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -2.0810 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.6840 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 -2.5220 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.9130 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.3610 -0.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2540 -0.1910 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -0.1690 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -1.0280 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.7220 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 0.7600 0.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0760 0.5290 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 1.9780 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 2.7210 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 2.4770 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 1.4020 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8650 1.7620 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 1.7670 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3050 -0.1390 0.7720 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4800 -0.8070 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4380 -1.3720 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2840 -1.8810 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1950 -0.5530 2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -1.4490 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.7200 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 1.5430 1.1870 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 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 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 33 1 0 0 0 0 28 41 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 1 0 0 0 0 33 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 45 1 0 0 0 0 42 43 3 0 0 0 0 43 44 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 M END > 68-22-4 > -4.57 $$$$ CCCCCCCOC(c1ccc(N)cc1)=O Tingjun 3D 38 38 0 0 0 0 0 0 0 0 1 V2000 3.8630 1.2940 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 1.6450 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 0.3750 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 2.0510 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 1.0590 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 0.2900 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.9770 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 0.6870 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 0.6170 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.5100 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -0.6070 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.7600 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -0.4780 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 -1.8720 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 -2.7220 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -1.7890 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 -2.2020 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -3.1060 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.4200 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 -2.4320 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.5480 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.2330 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -2.8780 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -2.0860 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -0.6600 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 0.1160 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.3410 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.5010 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 2.1190 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 2.1000 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 3.4840 -0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 3.6880 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 3.8510 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 1.3030 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 1.7570 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -0.0840 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -0.6980 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7640 -2.5080 0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 38 2 0 0 0 0 25 36 2 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 34 2 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 M END > 14309-40-1 > -4.6 $$$$ S=C=Nc1cccc2c1cccc2 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 4.7670 -1.0380 0.8330 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -0.8630 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -0.7710 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 0.1250 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 1.5050 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.8850 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 2.4040 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 3.4690 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.9400 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 2.6610 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.5700 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 -0.3540 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.7230 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -2.4590 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -2.1680 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 -3.2280 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -1.2550 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 -1.6070 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2880 0.1070 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 0.8000 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 M END > 551-06-4 > -4.6 $$$$ c13c(cccc3)oc2c1cccc2 Tingjun 3D 21 23 0 0 0 0 0 0 0 0 1 V2000 0.7130 0.3760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -0.9620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.3980 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 -2.4520 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -0.4060 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -0.6940 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 0.9480 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.6990 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.3570 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 2.4140 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.7730 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.9610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.3760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.3580 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 2.4160 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 0.9490 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 1.7000 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 -0.4050 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -0.6940 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 -1.3970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6640 -2.4520 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 13 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 132-64-9 > -4.6 $$$$ Clc1c(OC)cc(OC)c2c1OC(C(OC)=CC3=O)(C(C)C3)C2=O Tingjun 3D 41 43 0 0 1 0 0 0 0 0 1 V2000 2.1700 -3.3150 -0.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.6170 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -0.7870 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.4020 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4990 -0.5570 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 0.0790 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -1.2020 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 0.0420 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 0.5990 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8130 1.2600 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 1.1530 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 2.4990 0.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 3.2490 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 3.1870 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 2.9120 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 4.2980 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.3190 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -1.0400 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.7310 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.7550 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4170 -0.6860 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 -0.9940 -2.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 0.1570 -2.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 0.3980 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 -0.0860 -4.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 1.0270 -2.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7390 -0.4900 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -0.4980 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4240 -0.2400 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6220 0.0230 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -1.1460 1.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6820 -2.1880 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.1330 2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 -1.4780 3.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.8000 2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -0.1280 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6130 -0.2760 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2540 -0.6850 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 0.7550 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 0.5880 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 1.6920 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 18 2 0 0 0 0 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 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 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 31 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 27 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 37 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 40 41 2 0 0 0 0 M END > 126-07-8 > -4.61 $$$$ Clc(cc3)ccc3C(n2c(C)c(CC(O)=O)c1cc(OC)ccc12)=O Tingjun 3D 41 43 0 0 0 0 0 0 0 0 1 V2000 6.4240 0.7790 -1.7030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 0.0750 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.4090 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9920 -0.3570 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9250 -0.9590 0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 -1.3380 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.0040 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 0.3600 -2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -0.5580 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.6290 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -1.0090 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.6050 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.0780 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -1.8240 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -3.2950 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -3.8280 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -3.7120 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -3.5000 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -0.9910 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 -1.3890 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 -2.1860 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -0.5450 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -1.8880 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -1.2820 -2.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -1.7470 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 -2.7250 -1.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 0.3250 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 1.5630 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.6310 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 2.7110 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 3.9210 -0.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 4.5590 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 5.4610 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 3.9120 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 4.8600 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.6570 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 3.5680 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 1.4370 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 1.4270 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.2660 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 -2.6550 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 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 11 2 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 13 1 0 0 0 0 12 41 2 0 0 0 0 13 14 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 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 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 25 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 36 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 M END > 53-86-1 > -4.62 $$$$ CCCCCCCCCCCC(O)=O Tingjun 3D 38 37 0 0 0 0 0 0 0 0 1 V2000 5.2030 0.3040 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0210 1.0010 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 0.7300 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -0.6390 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3560 0.0860 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 1.0290 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 -0.1890 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.0200 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -1.1570 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 -1.9670 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.7930 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.6610 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -0.7780 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 0.4860 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.5580 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 1.3600 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 0.6060 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 1.5740 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 0.6450 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -0.5070 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -0.2970 -1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -1.4530 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -0.7210 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -1.5400 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -1.0760 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.5100 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 0.2480 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 1.3060 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 1.0790 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 1.9860 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.4040 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 0.1180 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 0.6080 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 -0.7590 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -0.3650 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 0.6200 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2890 0.1780 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5880 -1.5160 0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 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 38 2 0 0 0 0 36 37 1 0 0 0 0 M END > 143-07-7 > -4.62 $$$$ CCCCCCCCCC(OC)=O Tingjun 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 4.7690 -0.7040 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 -1.4300 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -1.0770 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2840 0.2390 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -0.5240 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -1.4610 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 -0.3260 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.6290 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 0.7220 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 1.5640 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 0.5300 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 1.4420 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 0.5340 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -0.6870 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 -0.6050 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -1.5930 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.8920 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -1.7600 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -1.1700 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 0.3060 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 0.0480 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.1480 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 0.7900 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 1.6900 -0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 1.1160 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -0.2290 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 0.2250 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.0100 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 -0.9290 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 -0.1920 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 1.1690 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 1.3890 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 1.3380 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 1.8390 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 -2.1300 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 110-42-9 > -4.63 $$$$ Clc(c(Cl)cc(Cl)c1)c1Cl Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -3.1000 -0.0010 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.0000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -1.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -2.7480 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -1.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -2.1480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.0000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 0.0020 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 2.1470 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 1.2070 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 2.7480 -0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 634-90-2 > -4.63 $$$$ c12cccc(CC3)c1c3ccc2 Tingjun 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.0010 1.4490 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 2.0750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 3.1590 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.2970 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.7900 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 -0.1070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -0.6970 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -0.7220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -2.1800 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -2.6650 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -2.6950 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -2.1800 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.6900 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -2.6690 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0560 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -0.7230 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -0.1100 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 -0.6990 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 1.2940 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 1.7860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.0730 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 3.1570 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 2 1 0 0 0 0 1 15 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 83-32-9 > -4.63 $$$$ CCCCCc1ccccc1 Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -2.8590 -1.5150 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.0510 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -2.2400 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -2.0640 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 -0.4760 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7110 0.2670 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.9770 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.2160 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.8290 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -0.5520 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 1.1080 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 0.5260 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.8810 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 1.8000 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 2.5420 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 2.3720 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.8440 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 0.4000 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 0.7710 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 -0.5300 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.8750 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -1.0210 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 -1.7500 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.5770 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 -0.9630 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 0.3540 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 0.6790 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 538-68-1 > -4.64 $$$$ O=C(c(cccc1)c1C(OCC(C)C)=O)OCC(C)C Tingjun 3D 42 42 0 0 0 0 0 0 0 0 1 V2000 -2.0080 -2.6740 -1.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 -1.6430 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.6490 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -1.1520 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -2.2240 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7360 -0.2840 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 -0.6790 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 1.0910 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2530 1.7680 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 1.6000 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 2.6790 0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 0.7320 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.3180 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 2.2990 -0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 2.9140 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 2.8800 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 3.9730 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 2.2340 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 1.1530 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.7460 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 2.5330 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 3.8280 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 2.2620 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 2.4620 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 2.0490 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 1.9750 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 3.5300 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 0.9510 -2.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -1.2930 -0.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -2.2030 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 -2.9570 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.6160 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -2.8680 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -3.2950 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 -3.9950 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 -3.6250 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -4.4720 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -4.7680 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.8430 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 -1.3760 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.0470 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -2.3150 2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 28 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 39 1 0 0 0 0 33 35 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 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > 84-69-5 > -4.66 $$$$ CCCCCCCCCCCCO Tingjun 3D 39 38 0 0 0 0 0 0 0 0 1 V2000 5.3640 -0.7650 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -1.0460 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -1.6680 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 -0.4030 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 0.3160 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.0560 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 1.1590 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 0.8300 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 1.6920 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 1.2160 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -0.1980 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 0.2840 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -0.9950 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -0.8410 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.5720 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.4260 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 0.1350 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.4330 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 0.8210 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 0.9660 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 1.6360 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 1.6230 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.1590 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8590 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -0.4060 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 -0.8160 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -1.3860 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 -1.5610 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -0.1720 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 -0.9710 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 0.3210 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 0.8410 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 1.1960 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 1.7160 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 0.2870 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7970 1.0620 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.0500 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -0.8000 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 -1.5530 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 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 M END > 112-53-8 > -4.67 $$$$ CCCCCCCCCCCC(OC)=O Tingjun 3D 41 40 0 0 0 0 0 0 0 0 1 V2000 5.5530 0.4450 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.8450 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -0.4350 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 1.2080 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.0980 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 0.9890 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5460 -0.1750 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -1.0620 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -1.2400 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -1.9750 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.8900 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.7860 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -0.8690 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.3560 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 0.3930 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.2530 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.4510 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 1.3990 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7200 0.5220 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -0.6960 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 -0.4800 -1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -1.6140 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -0.9790 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -1.7960 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 -1.3660 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 0.2180 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -0.1010 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.9980 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 0.8490 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 1.7020 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 1.2690 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -0.0940 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 0.4250 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -0.8660 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 -0.8130 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5890 -0.1210 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9560 1.2190 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9350 1.4010 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9830 1.3730 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 1.9250 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 -1.9830 0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 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 41 2 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 111-82-0 > -4.69 $$$$ CC(OCCN4CCN(CC4)CCCN2c1c(Sc3ccc(cc23)Cl)cccc1)=O Tingjun 3D 58 61 0 0 0 0 0 0 0 0 1 V2000 -5.7400 -2.1270 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6700 -2.6170 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -2.9160 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3840 -1.5250 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0190 -1.2470 -0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9340 -0.7060 -1.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -0.9440 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.8880 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -1.9560 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 0.0530 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 -0.2350 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -0.0950 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 1.5000 -1.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 2.3180 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 1.8380 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 3.2670 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 2.6440 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 2.6010 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 3.6670 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 1.6950 0.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0830 1.6860 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 0.7370 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 2.4880 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 1.8530 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 1.3170 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 2.9070 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 1.8020 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 2.4140 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 2.3120 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 0.4050 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.4800 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -0.1310 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 -0.4200 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 -1.3820 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -0.0150 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 -0.6150 0.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 -1.9800 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -2.3910 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -1.2410 -2.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.2850 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 1.3590 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 1.2500 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 2.5790 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 3.4040 -2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 2.7250 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 1.6630 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 1.7860 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3050 0.4370 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 4.2320 0.5710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -3.7500 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -4.0770 -2.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -4.7040 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -5.7580 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -4.3070 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 -5.0510 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -2.9560 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 -2.6580 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1610 -1.0080 -0.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 58 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 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 24 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 48 1 0 0 0 0 37 56 2 0 0 0 0 37 38 1 0 0 0 0 38 50 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 48 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 2 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 M END > 84-06-0 > -4.7 $$$$ Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 2.0720 -1.7990 -0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8080 -0.6670 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 0.4690 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 1.6260 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 1.7200 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 2.6690 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 4.1070 0.0910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 0.3470 -1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 1.3930 -2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 1.2960 -3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 2.5620 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 3.3770 -2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.7870 -2.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.4550 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.4220 1.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -1.2360 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 -0.4360 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 -1.6920 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.5980 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -1.8070 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -2.7930 0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9230 -0.6590 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2100 -0.7890 -0.4330 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.6580 0.2230 -0.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 -1.9010 -0.4330 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3410 0.6090 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 1.5040 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 0.7190 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 2.2980 0.9450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 23 1 M CHG 1 25 -1 M END > 50-65-7 > -4.7 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4(O)C(C)=O)=C1 Tingjun 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 4.9790 -1.9230 1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.3540 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -2.0920 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -3.0500 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 -2.2990 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -1.2650 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -1.1850 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -1.8180 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.1650 -1.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8700 1.0230 -2.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 1.0750 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 0.6000 -3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 2.0550 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.7520 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 2.0490 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 2.4770 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 2.8050 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.7960 1.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 1.8000 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 2.6300 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 0.4470 0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9370 -0.3270 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.2720 -0.8620 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5920 1.2030 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.8020 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -0.9230 -2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -1.7690 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -0.4950 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 0.0100 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 -1.4520 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 0.3610 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0470 1.8570 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 2.2480 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 1.9890 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 2.5160 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 0.1330 0.8520 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0590 -0.9440 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.7550 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 0.3010 2.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 1.8310 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2860 0.5100 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.1910 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 1.4440 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 -0.0220 0.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4400 0.6660 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -0.0020 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 -1.5180 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -2.5650 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -2.8320 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -2.2260 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -3.4620 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 -1.8520 -0.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 0.0900 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 0.5100 2.0210 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 53 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 53 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 47 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 52 2 0 0 0 0 48 51 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 53 54 1 0 0 0 0 M END > 68-96-2 > -4.71 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(C)C4(OC(CCCC)=O)C(CO)=O)=C1 Tingjun 3D 71 74 0 0 1 0 0 0 0 0 1 V2000 6.1150 -2.6560 1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5100 -1.8690 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 -2.2450 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3670 -3.2360 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -1.4020 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 -1.7310 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9470 -0.0150 -0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6400 0.9260 -1.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7340 0.8460 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 0.6860 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 1.9810 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 0.3490 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 1.7430 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 1.7710 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9530 2.4520 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 2.2240 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 2.8210 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 2.8970 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 1.0430 0.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9780 0.3650 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 0.2130 -0.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1390 1.0210 -1.9420 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -1.0460 -1.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3280 -1.2560 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -2.2370 -0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -2.9350 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0600 -0.8860 -0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -1.5690 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -1.2580 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 0.5570 -0.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6620 0.9040 -2.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.2590 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9620 1.9320 -2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 0.7500 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 1.4110 0.3200 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1560 1.1980 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 2.8160 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 3.4990 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 3.2460 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 2.5870 0.3430 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8920 2.8430 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 3.5600 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 3.4290 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 3.4330 -0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 4.5940 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 1.0240 0.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0720 0.9060 -0.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7690 -0.2000 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 -1.4980 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -2.2710 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -1.5040 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -1.7930 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -1.6840 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6620 -1.0580 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -3.1880 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 -3.2610 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -3.3310 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -4.3040 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 -4.1930 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 -5.2780 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 -4.3180 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5310 -0.1400 -2.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.5820 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.0350 2.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 -0.4450 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -0.7610 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 0.9800 3.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.6990 3.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 0.7550 1.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1940 -0.5150 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.2570 2.2770 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 70 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 70 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 46 63 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 62 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 61 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 63 64 1 0 0 0 0 63 69 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 64 67 1 0 0 0 0 67 68 1 0 0 0 0 70 71 1 0 0 0 0 M END > 2152-44-5 > -4.71 $$$$ CCCC1CCCC1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.8500 -0.1510 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -0.6630 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.6840 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 0.8640 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -0.1270 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 -1.1540 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 0.2810 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.7110 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 0.6150 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 1.7670 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.3770 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 0.6200 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 1.1610 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.1840 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 1.2330 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 0.3290 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 0.7230 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4360 0.3560 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 -1.0880 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -1.3560 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.8280 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.0630 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -1.8140 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -1.2910 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 2040-96-2 > -4.74 $$$$ Tingjun 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 0.9260 -4.7000 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -5.5400 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -4.9230 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 -5.9360 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -3.8410 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -4.0280 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7190 -2.5290 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -1.2120 1.9920 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 0.0810 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4410 1.0770 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.0370 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 2.1290 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 2.8940 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 2.1960 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 3.0110 -1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 1.2140 -1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 1.3020 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 0.1260 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -0.9310 -0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -0.6680 -1.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -0.3080 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9480 -1.5780 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.3150 -0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9020 1.1600 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.3690 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -1.2790 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -0.7170 0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 0.4640 0.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.5110 1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 2.2310 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 2.0630 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.0630 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 1.0110 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7780 0.1810 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 1.6710 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 1.7500 -1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 2.0500 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 2.6730 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 0.8760 -2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 0.0520 -2.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 1.4610 -2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -2.2730 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -3.3950 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 -3.2830 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 43 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 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 42 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 39 1 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 M END > 60-89-9 > -4.74 $$$$ Cc1c(cccc2C)c2ccc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 2.7540 -1.6340 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -2.1880 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -2.2990 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 -1.3290 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -0.4440 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -0.5810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 -1.8440 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -2.7590 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 -1.9690 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0560 -2.9550 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -0.8360 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -0.9610 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.4440 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 1.6330 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 2.2320 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 1.3270 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 2.2550 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 0.5830 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 1.8460 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.7610 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 1.9690 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 2.9540 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.8350 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.9590 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 571-61-9 > -4.74 $$$$ O=C(Nc1cc(Cl)c(Cl)cc1)N(C)CCCC Tingjun 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -0.0960 1.8110 0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 0.8480 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 0.0230 -0.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.9070 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.1910 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 -0.9400 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -1.9030 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -0.8480 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 -2.2930 -0.0630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 0.3830 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8140 0.5700 0.7910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.5180 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 2.4870 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 1.4210 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 2.3230 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 0.4330 -0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.1050 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -0.4010 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 0.6780 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -0.9650 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.9840 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 0.6780 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 2.0780 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 0.5420 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.0060 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 0.9290 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -0.9760 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 -1.1760 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -1.4650 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.6040 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -1.1760 1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 -2.6810 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -1.4610 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 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 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 555-37-3 > -4.77 $$$$ CCCCCCCI Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 2.9180 -0.5190 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7200 -0.2120 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -1.4120 0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -0.7880 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.6150 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.8490 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.5140 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 0.3280 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.2330 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 0.1420 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.8570 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 -0.9770 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.7810 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.7590 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -1.6490 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 -0.8220 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 0.5040 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.4410 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 1.3680 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 0.7950 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1740 1.7960 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 0.7890 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.5990 -0.2630 I 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 4282-40-0 > -4.81 $$$$ Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -3.1230 -1.1400 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.5960 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -1.6940 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 -1.8550 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -0.1980 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 1.0960 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.4340 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2910 1.9630 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.9610 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 1.5490 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 2.2210 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.2710 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -0.6140 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -1.6180 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -0.1140 1.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -0.3390 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -1.2430 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6130 -1.7350 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -1.5240 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7380 -2.2390 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.8890 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -1.1240 -3.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 0.0490 -2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 0.3160 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 1.0420 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 0.7170 -3.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 1.7300 -3.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 0.8080 -4.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.1370 -4.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 26 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 M END > 28299-41-4 > -4.85 $$$$ S=C(SSC(N(CC)CC)=S)N(CC)CC Tingjun 3D 36 35 0 0 0 0 0 0 0 0 1 V2000 2.4750 -2.8400 0.9060 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.5460 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -1.7420 -1.1750 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -2.6340 -0.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -1.2810 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 -0.4490 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -0.6060 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 0.3790 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -0.9630 -1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -1.5530 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -1.1820 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.6550 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 -2.5500 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 0.6380 1.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.7860 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 0.3570 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 1.9380 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 2.2510 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 2.7320 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 1.8390 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.1330 2.4950 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -0.2810 -0.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.7580 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2300 1.3210 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 0.3020 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 1.7170 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 2.2060 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 2.4940 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 1.2020 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.0850 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 1.1640 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.3920 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 -0.2730 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 0.2200 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8380 0.0410 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 -1.3500 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > 97-77-8 > -4.86 $$$$ Clc1cccc(c2ccccc2)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 4.0130 2.0660 -0.5770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.7550 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 -0.4850 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.6260 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.5500 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -2.5190 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 -1.3710 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -2.2120 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.1210 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 0.0690 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.9080 0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 1.4190 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 1.0940 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 1.7470 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 0.4470 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 0.5960 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -0.3880 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5090 -0.8890 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5290 -0.5790 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.2280 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 0.9460 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.9210 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2051-61-8 > -4.88 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(C)C4(OC(C)=O)C(CO)=O)=C1 Tingjun 3D 62 65 0 0 1 0 0 0 0 0 1 V2000 6.0590 -0.5970 2.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2170 -0.5590 1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7580 -1.7870 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 -2.7170 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8230 -1.7430 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -2.6790 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -0.4700 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5680 -0.3920 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -1.2900 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 0.4610 -2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -0.3010 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.7760 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 2.1080 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 2.8620 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 2.4650 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 2.0470 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 2.9970 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 1.9610 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 0.8720 -0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2990 0.9690 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 -0.4920 -0.5880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1100 -0.6860 -1.8640 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -1.6170 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9670 -2.5470 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 -1.8510 1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -2.7530 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.4010 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 -2.3770 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -1.0850 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -0.3950 -0.1720 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3880 -1.0080 -1.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -1.8740 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.3940 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -0.2930 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 0.9260 -0.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6610 1.2930 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.9020 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 2.9400 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 1.8320 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8430 1.5040 -0.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2570 2.2900 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 1.5180 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 0.7750 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7650 1.3220 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 2.4990 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.1310 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8480 -0.7340 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -2.0440 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8790 -2.5490 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -2.1230 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 -2.3440 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 -3.6310 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -2.7640 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 0.4980 1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2930 1.2750 2.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 1.3710 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.6960 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 2.5940 2.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 3.0940 3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 0.1990 2.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6500 0.7190 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0390 1.6060 1.4060 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 61 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 61 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 46 54 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 48 53 2 0 0 0 0 49 52 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 54 55 1 0 0 0 0 54 60 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 61 62 1 0 0 0 0 M END > 1177-87-3 > -4.9 $$$$ c1(cccc3)c3Cc2c1cccc2 Tingjun 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 0.7250 -0.4880 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.5380 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -2.5700 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.2400 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 -2.0510 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 0.0900 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 0.2960 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 1.1490 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 2.1790 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 0.8460 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8060 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.4150 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.4320 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 0.8470 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.4870 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -1.5360 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -2.5670 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -1.2400 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -2.0540 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 0.0890 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 0.2970 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.1470 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 2.1770 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 86-73-7 > -4.91 $$$$ Clc1cc(c2cc(Cl)c(N)cc2)ccc1N Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -4.0160 1.9040 1.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 0.6760 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 0.8810 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.7900 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 -0.0840 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.1130 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -0.8620 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -1.7690 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.6760 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.9180 1.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.4650 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.7220 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -0.1230 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3490 1.3410 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 1.4600 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 2.3910 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 1.2840 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 2.0800 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -1.2540 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.0400 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.4470 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -2.3800 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -0.4730 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.7610 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3380 -1.3830 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5510 0.0630 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 19 1 0 0 0 0 5 6 1 0 0 0 0 6 17 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 91-94-1 > -4.92 $$$$ Cc1ccc(c2c1cccc2C)C Tingjun 3D 27 28 0 0 0 0 0 0 0 0 1 V2000 -3.0680 1.6420 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0700 1.2200 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 2.3390 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 2.1900 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.5700 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -0.7580 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -1.0050 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -1.7890 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -2.8090 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -1.5410 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.1880 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 0.8650 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1910 2.2080 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 3.0250 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 2.5580 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 3.6030 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 1.5700 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 1.8730 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 0.2100 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 -0.7450 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 -1.2790 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -1.4430 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -0.2200 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -2.7720 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -3.6670 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -2.9730 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -2.6840 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 24 1 0 0 0 0 10 11 2 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 2131-41-1 > -4.92 $$$$ CC(OC(C(c1ccc(Br)cc1)(c2ccc(Br)cc2)O)=O)C Tingjun 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -0.9920 -4.4050 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -4.2560 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -4.6050 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -5.2910 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -3.1730 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.3550 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -2.0550 -0.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -0.9520 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 0.1990 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.4210 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 1.7550 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7950 1.1580 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 2.8530 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 3.0910 -1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 3.6300 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 5.1200 0.4630 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 3.3120 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 3.9050 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 2.2170 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 1.9820 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.5480 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.1270 0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 -0.4850 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 0.4990 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 0.1700 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 1.2900 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2360 1.7920 0.3620 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7180 1.7190 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 2.3390 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.3600 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 1.7190 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.2370 -1.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.2150 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -0.9030 1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -2.8830 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -2.6390 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1920 -3.7380 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 -2.0180 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 35 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 34 2 0 0 0 0 9 10 1 0 0 0 0 9 21 1 0 0 0 0 9 32 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 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 28 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 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 M END > 18181-80-1 > -4.93 $$$$ CC=C(c1ccc(O)cc1)C(c2ccc(O)cc2)=CC Tingjun 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -2.5490 -2.8170 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -3.8260 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -2.1270 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 -2.7520 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -2.5730 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -3.4420 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 -1.4380 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.2360 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 0.2650 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.2200 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 1.3920 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 1.7920 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 1.9890 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 3.0360 0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 3.2690 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 1.5240 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 2.0000 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 0.4200 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 0.0580 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 -1.3400 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.0280 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.8290 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 0.4980 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.1250 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 2.8040 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 2.5480 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 3.8600 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 4.0680 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.6890 -1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.0200 -2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.3910 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -0.2750 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.3860 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 -3.3480 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1300 -2.4220 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -1.4830 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -2.6680 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -3.1990 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 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 8 1 0 0 0 0 7 20 1 0 0 0 0 8 18 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 16 2 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 1 0 0 0 0 18 19 1 0 0 0 0 20 33 2 0 0 0 0 20 21 1 0 0 0 0 21 31 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 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 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 M END > 84-17-3 > -4.95 $$$$ CC1(CC2)C(OC(C)=O)(C(C)=O)CCC1C(C=C3Cl)C2C(C=C4)(C)C3=CC4=O Tingjun 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 1.1650 0.6770 -1.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 1.7580 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 0.2500 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 0.5250 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.0080 -0.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5080 -1.6570 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -2.0350 -1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -2.3230 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -1.8820 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -2.4690 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -2.4910 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.0420 0.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2170 1.3630 -0.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4570 1.8940 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 0.9880 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.3090 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4070 1.6040 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 0.4480 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 3.0760 -0.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -1.0890 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -2.2510 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -1.8930 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 -2.8100 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 -2.9320 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -1.0420 -1.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -0.0070 1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.0150 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 0.3480 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 0.9100 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.7140 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.9630 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 0.6010 0.7110 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0630 0.2290 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.9570 0.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5410 0.9500 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 2.1960 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 3.0390 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 2.2440 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 3.6600 -1.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -0.3910 0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9490 -0.7460 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -0.2840 -0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1930 -1.3860 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -2.4170 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -1.1840 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -2.0040 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -0.3930 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.3120 -2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.3930 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 -0.1780 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 1.1070 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0880 1.2970 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 2.2770 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9730 0.1680 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1210 0.3540 0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 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 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 12 26 1 0 0 0 0 12 20 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 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 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 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 34 35 1 0 0 0 0 34 40 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 51 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 47 1 0 0 0 0 42 43 1 0 0 0 0 42 51 1 0 0 0 0 43 44 1 0 0 0 0 43 45 2 0 0 0 0 45 46 1 0 0 0 0 45 54 1 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 51 52 2 0 0 0 0 52 53 1 0 0 0 0 52 54 1 0 0 0 0 54 55 2 0 0 0 0 M END > 13698-49-2 > -4.95 $$$$ c1(cccc3)c3[nH]c2c1cccc2 Tingjun 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 -0.7140 -0.4410 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -1.4510 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.4990 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -1.0970 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -1.8760 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.2420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 0.4960 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.2620 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 2.3040 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.8900 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6670 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.6780 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.8890 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -0.4410 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.4530 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -2.5010 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.0970 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -1.8760 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 0.2420 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4860 0.4970 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.2620 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 2.3040 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 14 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 86-74-8 > -4.97 $$$$ Clc1cc(Cl)c(Cl)c2nsnc12 Tingjun 3D 13 14 0 0 0 0 0 0 0 0 1 V2000 1.5750 -2.7510 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -1.3710 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -1.4360 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -2.4120 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.2710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3230 -0.4970 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 1.0160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.4670 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 1.1210 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 2.2610 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 1.8140 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 0.1600 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -0.1000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 M END > 1982-55-4 > -4.98 $$$$ CN(C)CCCN1c(cc(Cl)cc3)c3Sc2c1cccc2 Tingjun 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 3.0070 2.7550 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 3.0240 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 3.3540 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 3.0480 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 1.3130 -0.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5320 0.9510 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9860 1.4940 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -0.1220 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.1590 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 0.8820 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -0.1810 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 1.4070 1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 1.0580 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.5900 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 2.1230 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 0.4960 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.3190 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.0500 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.3470 -0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.7660 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -2.3550 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -1.7520 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -3.7350 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -4.3750 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 -4.5940 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -5.6680 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -4.0550 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 -4.7310 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -2.6670 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 -2.1640 -0.1420 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.4030 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.3210 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.7340 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 2.3820 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 2.3830 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 3.4680 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7600 1.6380 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7200 2.1320 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 0.2530 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.3190 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 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 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 32 1 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 25 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > 50-53-3 > -5.01 $$$$ O=C(C(NC(C(Cl)Cl)=O)=C2Cl)c(cccc1)c1C2=O Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 0.5140 1.5990 1.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.6090 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 -0.5850 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.4780 0.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -1.3550 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 0.6460 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5510 0.4740 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0460 1.4510 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0120 -0.3600 1.4100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 -0.4600 -1.5080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.6720 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -1.7710 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -3.2350 -0.0630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.5360 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 1.7130 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 2.6840 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4310 1.6480 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 2.5660 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.4090 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1220 0.3610 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.7670 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -1.7270 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -0.6970 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 -1.9210 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -3.0110 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 27541-88-4 > -5.03 $$$$ Brc1c(Br)cccc1Br Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0010 3.2050 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.5830 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.4170 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.8180 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -1.3790 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.5150 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.6020 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.8170 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.3750 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.5840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 1.4190 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 608-21-9 > -5.04 $$$$ C=CCCCCCCC Tingjun 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 4.3870 0.2510 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -0.5220 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 1.0470 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 0.2380 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 1.0360 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -0.8280 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.1470 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -1.7190 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -0.3880 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 -1.2530 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -0.0980 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 0.7740 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.0270 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 1.6690 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.5210 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 1.4310 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 0.3750 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.6710 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -0.7680 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -1.5970 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 -0.5880 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 -1.5110 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.5430 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6380 0.5910 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 0.5580 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 0.5690 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 1.5470 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 124-11-8 > -5.05 $$$$ CCCCCCCCBr Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 3.3150 -0.8040 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.3760 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.5140 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 -0.1390 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -0.0110 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.6980 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.6080 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.9080 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 1.5000 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.6310 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 0.2050 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.9640 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -0.2630 -1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -0.8620 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 -1.3100 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1790 -1.6810 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.3670 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -1.2220 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -0.0300 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.7660 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 1.0580 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 1.6500 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 0.4490 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 1.3410 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 0.0580 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -0.8590 0.0580 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 M END > 111-83-1 > -5.06 $$$$ OC(CCC(c1ccc(c2ccccc2)cc1)=O)=O Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 3.4060 1.9670 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.0830 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 1.3070 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 0.8590 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8560 1.2760 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.2940 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -0.6650 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 -0.9810 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 -1.0520 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -1.3240 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 -1.0080 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.7840 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -0.8530 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.4580 1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.2640 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.3760 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -0.0590 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 0.9950 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 1.6020 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 1.2940 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 2.1120 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4090 0.5470 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4700 0.7800 0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8890 -0.5020 1.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5440 -1.0900 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.8050 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -1.6430 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -0.6180 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.5810 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -0.9280 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 -1.1270 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -2.0860 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4690 1.0890 0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 33 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 2 0 0 0 0 11 30 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 28 2 0 0 0 0 16 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 36330-85-5 > -5.06 $$$$ COc1ccc(cc1C(NCCc2ccc(S(=O)(NC(NC3CCCCC3)=O)=O)cc2)=O)Cl Tingjun 3D 61 63 0 0 0 0 0 0 0 0 1 V2000 5.1070 -0.4530 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -1.2670 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 0.1920 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7960 0.1580 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -0.9610 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -1.5350 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -2.0650 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.0270 2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -2.6780 2.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -3.0770 3.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 -2.7620 2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -2.2440 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -2.3100 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 -1.6250 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 -1.1030 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -0.4600 -1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.3850 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.4270 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 0.0720 -3.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.3640 -3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 1.8820 -2.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 1.9490 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 2.5410 -3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 2.3920 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 2.7370 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 2.7200 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 3.0430 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 3.2480 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.9970 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 3.0430 2.2160 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 3.9490 1.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 1.3970 2.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 0.8270 1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5670 1.1050 1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 0.2840 0.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -0.0420 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 0.0560 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 0.8180 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 -1.3120 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -1.4370 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 -1.3530 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -2.4850 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -2.8040 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -3.3400 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -2.1800 -1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 -1.9100 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -3.0830 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -1.0450 -2.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -0.8800 -3.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8320 -1.3290 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 0.2540 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.7960 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 0.8960 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 1.5780 2.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.2330 3.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 2.7290 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 2.6830 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 2.4310 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 2.1730 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -1.3260 -1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -3.4960 2.8470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 60 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 58 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 56 2 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 30 55 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 54 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 51 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 10238-21-8 > -5.09 $$$$ O=P(SCCCC)(SCCCC)SCCCC Tingjun 3D 44 43 0 0 0 0 0 0 0 0 1 V2000 0.0060 0.0180 2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 0.0010 0.6580 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.8820 -0.0230 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -3.1130 1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -4.0500 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 -2.7930 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -3.3550 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -4.1120 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -2.4500 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 -3.8140 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.9520 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -3.0380 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -5.1210 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -5.9070 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -5.4600 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 -5.0020 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9210 0.3970 -0.0570 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6080 1.7000 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 1.6620 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 1.4630 2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 3.1070 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 3.8050 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 3.1680 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 3.6120 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 4.6280 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 3.0110 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 3.6410 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 4.1890 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9990 4.1440 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 2.6320 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 1.4680 -0.0580 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 1.4110 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 2.3700 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 1.3350 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 0.2660 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 0.3270 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.6900 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 0.2270 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9540 -0.6620 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.1060 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1540 1.4450 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 1.6090 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 1.3070 -2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.3510 -1.1540 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 17 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 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 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > 78-48-8 > -5.14 $$$$ Tingjun 3D 76 79 0 0 1 0 0 0 0 0 1 V2000 -1.9220 -0.9400 -1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.2990 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -1.9130 -2.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6420 -1.9060 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 -3.4680 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -3.9960 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -3.3830 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.4140 -2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 -4.8700 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -5.3290 -3.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -3.1910 -3.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6590 -3.7530 -4.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -4.0240 -4.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -3.1000 -5.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -4.6190 -4.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -2.9450 -1.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2880 -2.7330 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 -4.1290 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -4.3890 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -5.0600 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 -3.7740 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8770 -4.6580 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -3.4910 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -4.3000 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -2.6090 1.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7230 -3.2730 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 -3.8920 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -3.9580 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -2.5650 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 -1.7800 2.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1770 -2.3610 3.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -1.2760 2.7960 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7870 -0.7590 3.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -2.4800 3.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -3.0030 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7190 -2.1590 3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -3.2010 3.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.2680 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 -0.1170 2.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.7460 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 1.1410 1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 1.6310 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 1.0880 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 2.0950 2.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 2.8560 3.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 3.5670 3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 3.1120 2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 4.1430 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 2.4290 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 2.9890 3.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 2.2730 4.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 1.9950 4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 3.4430 2.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 2.2620 3.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 -0.5860 2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -0.7750 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 0.3280 2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 -0.4430 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -0.7140 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 0.5740 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 -1.4090 0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0800 -0.9330 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -1.7500 -1.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0370 -2.1090 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 -0.5720 -2.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9950 -0.0040 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.3320 -2.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.1650 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -1.1480 -3.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 -0.3260 -4.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -1.6410 -3.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -2.1350 -3.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0520 -2.4610 -5.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.2900 -3.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -0.2430 -3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -1.1860 -4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 74 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 12 1 0 0 0 0 11 72 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 63 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 22 1 0 0 0 0 21 25 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 61 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 55 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 34 35 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 54 2 0 0 0 0 45 46 1 0 0 0 0 45 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 51 1 0 0 0 0 50 53 2 0 0 0 0 51 52 1 0 0 0 0 55 57 1 0 0 0 0 55 56 1 0 0 0 0 55 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 61 62 1 0 0 0 0 61 63 1 0 0 0 0 63 64 1 0 0 0 0 63 65 1 0 0 0 0 65 66 1 0 0 0 0 65 69 1 0 0 0 0 65 67 1 0 0 0 0 67 68 1 0 0 0 0 69 71 1 0 0 0 0 69 70 1 0 0 0 0 69 72 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 74 76 1 0 0 0 0 74 75 1 0 0 0 0 M END > 475-31-0 > -5.15 $$$$ Nc3cc2cc1ccccc1cc2cc3 Tingjun 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 4.5430 0.9490 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 1.9050 -0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 0.3860 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.3370 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.1060 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 2.1890 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 0.5060 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 1.2850 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.3700 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 0.6880 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.4690 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 2.5540 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.8660 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9050 1.4800 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0960 -0.9890 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -1.3140 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 -2.3960 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -0.7230 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 -1.5040 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -2.5900 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.9030 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.6700 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 -2.7550 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 -1.0530 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0570 -1.6720 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 25 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 613-13-8 > -5.17 $$$$ ClC1(C(Cl)=C(Cl)C(Cl)=C1Cl)Cl Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 -2.1340 -0.0090 -1.4600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.0050 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.1600 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -2.7740 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.7210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.6670 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.7310 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 1.6910 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 1.1580 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 2.7670 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -0.0090 1.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 77-47-4 > -5.18 $$$$ O=C(OC(C)C)C=C(C)C=CCC(C)CCCC(OC)(C)C Tingjun 3D 56 55 0 0 1 0 0 0 0 0 1 V2000 3.7390 -2.1550 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 -1.4330 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -1.8110 0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 -3.2280 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -3.6410 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -3.3950 2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 -2.8640 2.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -2.9560 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -4.4470 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -3.9700 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -3.5030 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -3.9490 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -5.0200 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -0.0100 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 0.2270 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.9380 -0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 0.6760 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -0.3440 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 0.8140 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 1.3480 -2.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 2.3220 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2660 2.5260 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 3.3270 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 4.2970 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 3.2820 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 4.3130 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 2.8600 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 2.5240 0.9050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6620 1.5030 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 3.1760 2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 4.2350 2.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 2.6760 3.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8000 3.1110 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 2.4500 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 1.9480 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 3.4690 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 1.7590 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.8890 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 2.2970 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.2670 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 0.1100 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.0180 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -0.7310 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9320 -0.4270 -0.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -0.5170 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8080 -1.5280 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 -0.2800 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 0.2110 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -2.1750 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -2.2710 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -2.5200 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0900 -2.8600 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -0.6480 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -0.8090 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 0.3170 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -1.3990 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 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 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 53 1 0 0 0 0 43 49 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 49 52 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 53 56 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 M END > 40596-69-8 > -5.19 $$$$ O=C(c2c1cccc2)c(cccc3)c3C1=O Tingjun 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 0.0000 -2.6600 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.4350 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.6940 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.6960 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 1.3950 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 2.4820 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 0.6980 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.2430 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.6970 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -1.2400 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.3950 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -2.4830 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 -0.6920 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -1.3960 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -2.4840 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -0.7020 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 -1.2460 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6820 0.6940 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 1.2340 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.3970 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4920 2.4840 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.6980 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.4390 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.6640 0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 23 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 84-65-1 > -5.19 $$$$ Clc(cccc2Cl)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.7230 2.7580 -0.1380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.2070 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 1.1890 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 2.1180 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 -0.0210 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -0.0370 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -1.2150 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.1570 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -1.2020 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -2.7390 0.1020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 0.0100 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 0.0200 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.2060 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 0.3550 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8150 0.1960 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 0.3410 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 -0.0020 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6100 -0.0130 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.1840 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -0.3400 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.1710 -1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.3180 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 33146-45-1 > -5.21 $$$$ Tingjun 3D 35 36 0 0 1 0 0 0 0 0 1 V2000 -2.2670 5.0900 -4.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 5.1690 -4.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 3.9410 -3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 3.6900 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 4.3730 -3.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 2.5750 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0630 2.3930 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 1.7310 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.7140 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 0.3230 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -0.8410 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -2.1980 -1.9590 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -1.0650 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -1.9150 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.1360 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.2000 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.3090 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -1.2480 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.4140 0.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3790 -0.0530 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.8750 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 2.3160 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 2.0610 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.1580 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -1.1530 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 -1.1870 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 1.0010 0.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5750 0.9290 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 1.6260 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 1.1520 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 2.7830 1.5410 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 1.9550 -2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 1.2850 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 3.0660 -3.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 3.4000 -3.8810 I 0 0 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 34 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 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 30 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 27 2 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 M END > 6893-02-3 > -5.22 $$$$ Cc1c(Cc3ccccc23)c2ccc1 Tingjun 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 -2.9790 1.8050 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 2.6470 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 1.8550 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.9400 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 0.4870 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 0.3860 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 1.5000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 2.1110 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.1060 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.7140 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 1.2020 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 2.2690 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 0.2840 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 0.6410 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 -1.0940 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -1.7980 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -1.5790 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -2.6500 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.6680 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 -0.8720 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.0460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -3.0130 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -1.9590 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9400 -2.8700 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -0.7130 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -0.6850 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 25 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 1730-37-6 > -5.22 $$$$ CCCCCCCC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 3.3380 0.4090 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1380 0.0550 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7940 1.1890 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 0.8580 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.7420 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 -1.1600 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -1.5440 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.3520 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -1.2470 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -0.0320 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 0.7550 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 0.9340 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 1.6900 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 0.4900 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 1.3840 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 0.3810 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.7360 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 -0.8410 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 -1.6430 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.6920 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 -1.5700 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -0.7740 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3150 0.5590 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6540 0.7160 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.4680 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 1.4440 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 111-65-9 > -5.24 $$$$ Clc(cc(Cl)cc2)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.7540 2.7030 0.6020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 1.1710 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 1.1230 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 2.0250 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -0.0830 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -0.1440 -0.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -1.2430 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 -2.1860 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -1.1960 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -2.1100 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 0.0130 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 0.0110 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.6670 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -1.1880 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -0.6770 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 -1.2020 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -0.0160 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6520 -0.0240 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 0.6560 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 1.1730 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 0.6670 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 1.1930 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 33284-50-3 > -5.25 $$$$ CC(C3(CCC4C2C=C(C1=CC(CCC1(C2CCC34C)C)=O)C)C)=O Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 4.7620 0.2570 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 0.3890 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.7020 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 1.0800 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 0.2830 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.1840 1.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9570 -1.2430 1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -1.5870 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -1.3380 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.0780 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -2.2780 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -3.0540 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -1.2240 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1550 -1.6600 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -1.0350 -0.8910 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2200 -1.0270 -1.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -2.1700 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -3.1660 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -2.0370 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 -0.7240 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.6270 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -1.4680 1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 0.6390 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 1.8930 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 2.0670 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 2.7330 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 1.8020 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.7030 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 1.8380 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0260 0.5200 -0.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4760 0.4130 -0.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3740 0.2350 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 1.8970 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 2.4730 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 2.5360 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 1.7520 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 2.3230 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 2.2710 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 0.2450 -0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4690 0.5400 -2.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 1.1080 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 0.9640 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.3520 -2.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 0.6070 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 0.7270 -2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9490 1.4590 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.2920 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 0.6310 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -3.2870 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -4.2000 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -3.3070 1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 -3.3580 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 1.1440 2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 2.1740 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6490 1.1710 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 0.8180 3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3730 0.3360 2.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 57 2 0 0 0 0 6 53 1 0 0 0 0 6 7 1 0 0 0 0 6 39 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 30 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 48 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 44 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 40 43 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 49 52 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 53 56 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 M END > 977-79-7 > -5.27 $$$$ Clc(cccc2)c2c1ccccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.7910 2.1410 -1.6930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.9340 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 0.9060 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.6360 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 -0.0590 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.0790 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.0020 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -1.7530 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.9800 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -1.7230 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -0.0060 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -0.0090 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 -0.9910 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -1.7410 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.0110 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -1.7730 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.0540 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 -0.0640 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 0.9130 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 1.6480 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 0.9310 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 2.1340 1.7080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 13029-08-8 > -5.27 $$$$ Oc1cc(CC=C3C2CCC4(C)C3CCC4=O)c2cc1 Tingjun 3D 40 43 0 0 1 0 0 0 0 0 1 V2000 5.7560 -0.4920 -0.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 0.3860 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -0.4110 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8860 0.7930 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 1.7020 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.8370 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 2.1660 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 2.3910 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 2.9570 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 2.1900 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 3.1360 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.0470 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -0.3440 0.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6200 -0.1690 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.5450 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -2.4910 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -1.4000 2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -1.6710 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -2.7110 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -1.4420 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.6680 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6480 -1.2480 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 -0.7070 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.2490 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -2.2850 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 0.8830 0.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2860 1.1700 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 1.6460 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 2.7160 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 1.5400 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 0.9720 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6220 1.4940 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 0.9220 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6830 -0.4260 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5610 -1.2560 -0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -0.3530 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 -1.5420 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -2.4680 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -1.5720 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -2.4990 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 39 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 36 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 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 36 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 26 1 0 0 0 0 21 34 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 2 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 474-86-2 > -5.28 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -2.3340 2.4010 -0.9430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 0.9640 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 0.7180 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4960 1.4140 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -0.4230 1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 -0.6130 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.3210 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 -2.2120 2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5610 -1.0800 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.7940 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.0670 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 0.2820 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.9980 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.3990 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 1.2110 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 1.7710 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 0.7090 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 0.9780 -2.5520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 -0.0090 -2.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.4020 -3.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 -0.2230 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -0.7800 -2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 34883-43-7 > -5.28 $$$$ CN(CCCN2c1ccccc1Sc3c2cc(C(F)(F)F)cc3)C Tingjun 3D 43 45 0 0 0 0 0 0 0 0 1 V2000 0.7780 3.8330 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 4.5910 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 3.0310 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 4.3170 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 3.3580 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.5380 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 1.9680 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 3.2500 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2260 1.6170 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 1.1280 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 2.2340 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2730 0.5700 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 0.5570 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 0.8670 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -0.7940 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -1.6720 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 -1.2390 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -0.2490 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -2.0590 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -1.6870 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3340 -3.3580 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2040 -4.0040 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -3.8270 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -4.8480 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -3.0040 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -3.7040 -0.9150 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 -2.5200 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -1.2220 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -0.3750 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 0.6120 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -0.7780 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0120 0.1240 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1390 -0.1390 -0.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 0.0140 1.7120 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 1.4440 0.2010 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 -2.0670 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -2.4220 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -2.9210 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 -3.9180 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 2.7910 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 1.9100 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 3.5360 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 2.5190 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 40 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 38 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 40 43 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 M END > 146-54-3 > -5.3 $$$$ c1(cccc3)c3Oc(cccc2)c2O1 Tingjun 3D 22 24 0 0 0 0 0 0 0 0 1 V2000 1.1620 -0.7000 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3650 -1.4020 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -2.4870 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5130 -1.2390 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 0.6980 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 1.2380 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.4000 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 2.4860 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.6990 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.4360 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.7000 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 1.4020 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3650 2.4880 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 0.6990 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5110 1.2400 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.6970 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -1.2390 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -1.4000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -2.4860 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.6990 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.4370 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 262-12-4 > -5.31 $$$$ O=C(O)CCCCCCCCCCCCC Tingjun 3D 44 43 0 0 0 0 0 0 0 0 1 V2000 6.0480 -1.7920 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1650 -0.5870 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 0.1360 -0.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1510 1.0910 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 0.2560 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6650 -0.3990 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 0.9250 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 1.0670 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 1.7360 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 1.7180 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 0.2240 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 0.8990 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -0.3810 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.7130 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -1.3100 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -1.4380 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.0220 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.7930 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.5190 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 0.9510 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.4170 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 1.7730 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 0.3380 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 1.1370 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -0.0320 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -0.8020 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -1.1710 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.6500 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -0.4410 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 -1.3420 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -0.1660 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 0.6870 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.8810 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 1.6150 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 0.4280 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 1.3110 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7530 0.3440 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 -0.8110 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8320 -0.8970 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -1.7220 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1630 -0.7530 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7600 0.1670 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8480 -1.6080 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6090 -0.7910 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > 544-63-8 > -5.33 $$$$ CC(OC(C12C)(CCC1C(C=C(C)C3=CC4=O)C(C3(CC4)C)CC2)C(C)=O)=O Tingjun 3D 60 63 0 0 1 0 0 0 0 0 1 V2000 -3.9990 2.7580 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 3.8140 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4260 2.6900 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 2.4670 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 1.9510 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 0.6480 1.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.1460 0.1490 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6590 -0.1320 -0.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7380 -0.8690 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -0.2470 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.1340 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 -1.8020 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -1.6160 0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 -1.6900 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 -2.2830 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -2.1050 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -2.4390 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -2.9620 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.9090 0.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7380 -0.2900 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6440 -1.2260 0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6420 -2.1330 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -1.5410 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -2.2620 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -0.9900 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.3690 2.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2450 -1.7680 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 -0.5060 3.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6610 -2.1470 3.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 -0.0850 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 0.6040 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 0.5890 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2480 1.3990 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 1.9890 0.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -0.0650 -0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0410 -0.2590 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 -0.0420 -0.7440 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4090 1.2240 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 1.2100 -2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 2.1310 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9100 1.3980 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4860 0.6130 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2140 2.3620 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -1.2940 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -1.2640 -2.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -1.3750 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 -2.2330 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.2680 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 1.5490 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 2.0860 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 1.2460 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 1.9920 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 1.6290 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 0.1120 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6590 -0.3440 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 -0.1080 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4620 0.1850 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7840 -1.4180 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 0.7010 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 2.4340 2.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 60 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 30 31 2 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 35 37 1 0 0 0 0 37 44 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 54 55 1 0 0 0 0 54 59 2 0 0 0 0 55 58 1 0 0 0 0 55 57 1 0 0 0 0 55 56 1 0 0 0 0 M END > 595-33-5 > -5.35 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4OC(CC)=O)=C1 Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 5.9650 -0.4100 1.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9260 -0.4200 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -1.4900 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3280 -2.3600 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -1.1190 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -1.8840 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -2.3450 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -2.6890 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 -0.6890 -0.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0660 -1.0820 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -1.2120 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 -2.0240 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -0.3280 -3.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 0.6110 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 1.8700 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 2.7490 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 1.7770 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.1120 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 2.8980 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 2.5070 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 0.8410 0.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5960 0.6980 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.3870 -0.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9430 -0.0950 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.5640 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -1.8640 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 -2.4360 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 -1.2230 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -1.5580 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -1.8440 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.2780 -0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6000 0.9810 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 0.4850 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 2.0270 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.9770 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.9040 0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4580 0.2920 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 2.2370 1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 2.5750 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 3.0310 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 1.9520 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 2.0010 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 2.7080 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 0.5350 0.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8180 -0.1540 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9460 0.5000 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -0.5810 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8050 -1.5710 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -2.4520 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 -1.9390 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.9830 1.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 -0.6840 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5590 -1.7190 2.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 -0.0950 2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -0.7010 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 0.7120 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 1.6440 0.5190 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 56 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 56 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 55 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 51 54 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 56 57 1 0 0 0 0 M END > 57-85-2 > -5.37 $$$$ O=C(c(cc1)ccc1N)OCCCCCCCC Tingjun 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 -2.8630 -2.8980 0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 -1.7130 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -0.6970 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9740 -1.1110 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2030 -2.1640 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 -0.1630 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9860 -0.4930 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 0.6550 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.9900 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 1.5970 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2180 2.6450 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6970 1.1990 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7380 2.1250 -0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 3.0720 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4250 1.7860 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 -1.1330 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.9990 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -2.1930 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -2.9540 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -1.3100 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.0050 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -1.0560 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.0050 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 0.5860 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 0.6050 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 -0.1930 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 0.7840 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -0.7980 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -0.8360 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -0.9390 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 -1.8600 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -0.0910 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 -0.6470 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -0.1150 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 1.3640 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 1.7910 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 1.9610 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 1.5170 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6140 0.9390 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9670 2.5680 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 1.1860 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 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 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 M END > 14309-41-2 > -5.4 $$$$ c1(c2nc(cccc4)c4cc2)nc(cccc3)c3cc1 Tingjun 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 -0.7430 -0.7380 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.7310 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.4570 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 0.5530 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.7690 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 2.6170 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 1.9210 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1410 2.8860 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 0.8380 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5730 0.9550 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 -0.3960 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 -1.2340 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 -0.5440 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -1.7640 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 -2.6410 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -1.8620 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -2.8110 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.4430 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 0.5420 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.7550 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 2.5990 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 1.9120 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 2.8750 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 0.8420 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5720 0.9730 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 -0.3880 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 -1.2160 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.5460 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.7640 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -2.6320 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 -1.8640 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 -2.8080 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 13 1 0 0 0 0 4 5 1 0 0 0 0 5 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 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 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 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 M END > 119-91-5 > -5.4 $$$$ Tingjun 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -0.3480 -0.9050 -1.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 0.0250 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 0.8340 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 0.7260 0.4450 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.2520 2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 -0.6210 2.7210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -0.9520 2.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.4630 3.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3470 1.9410 2.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 2.7370 3.0930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 0.9910 4.9240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 1.9180 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 1.7640 -0.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9260 2.6860 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 1.2720 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 2.1230 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 0.9910 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 0.0170 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -0.2570 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 -0.6770 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -1.4740 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -0.3660 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 0.1480 -3.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -1.3070 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.4690 -1.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5570 0.9640 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 2.8630 0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 12 27 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 2939-80-2 > -5.4 $$$$ Tingjun 3D 51 55 0 0 1 0 0 0 0 0 1 V2000 -2.7510 1.8930 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 2.3920 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 1.8050 -2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 2.6190 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 0.4010 -0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3720 -1.2810 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.3580 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 -2.0110 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -2.0520 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8620 -2.9350 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -2.4290 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3040 -1.1060 0.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0370 -0.9270 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 0.0450 -0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0460 -0.4790 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 0.2000 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8730 -0.2530 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 0.9240 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 0.4200 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 1.9700 1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 0.8670 1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 0.2650 2.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.8860 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 0.2700 -0.0280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9710 0.9670 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9210 -0.9580 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6820 -0.7690 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 1.1700 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 2.0590 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 1.5390 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 0.7080 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 1.5950 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.3970 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.5430 -0.2480 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7830 -1.1940 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3900 -0.2230 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -1.1070 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0370 0.5830 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 0.0600 2.0380 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4910 -0.8450 2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 1.3610 3.0620 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.0930 1.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9870 1.9380 1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 0.3560 1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 1.1080 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.1660 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -0.8710 -0.0230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6640 -1.9900 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -1.5960 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -2.5940 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -2.8220 -1.0070 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 6 1 0 0 0 0 5 16 1 0 0 0 0 5 24 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 11 1 0 0 0 0 9 10 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 47 1 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 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 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 47 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 48 50 1 0 0 0 0 48 51 1 0 0 0 0 48 49 1 0 0 0 0 M END > 2363-58-8 > -5.41 $$$$ Clc1c2c(nccn2)c(Cl)c(Cl)c1Cl Tingjun 3D 16 17 0 0 0 0 0 0 0 0 1 V2000 -0.9470 3.1340 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 1.3900 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 0.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.3950 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 -0.6880 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -1.2620 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 1.2610 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 1.3960 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -1.3890 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 -3.1330 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -1.5790 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 0.6990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 1.5730 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 3495-42-9 > -5.43 $$$$ Clc1c(Oc2ccc(N(=O)=O)cc2)ccc(Cl)c1 Tingjun 3D 25 26 0 0 0 0 0 0 0 0 1 V2000 -2.6420 2.6930 1.0560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 1.0900 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 0.5680 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.3800 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 0.8640 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 0.6530 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 0.8580 -2.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 0.1740 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5080 0.0020 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 -0.0660 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -0.5440 0.4690 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4260 -0.3020 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 -1.1620 1.5310 O 0 5 0 0 0 0 0 0 0 0 0 0 2.3100 0.1570 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 -0.0160 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 0.6300 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 0.8280 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 -0.7330 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.1400 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 -1.5090 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -2.5130 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 -0.9850 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -1.9450 0.5390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 0.3080 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 0.7080 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 24 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M END > 1836-75-5 > -5.46 $$$$ Nc1c(C(F)(F)F)cc(N(=O)=O)c(N(CC)CC)c1N(=O)=O Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 2.7690 2.2380 0.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 2.1900 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2710 3.0620 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 1.0340 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -0.1720 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 -0.2410 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.8840 -0.4090 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -0.3890 1.3590 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 -1.2850 -0.6190 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.3480 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -2.3000 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -1.3270 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.6120 0.3990 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5390 -2.7570 1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 -3.4770 -0.4680 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.1750 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -0.1380 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.1910 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -1.1260 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 -0.1560 2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 0.9990 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0110 1.0070 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 0.9630 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 1.9450 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.9210 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -1.9980 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 -0.7160 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -0.5370 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -0.7880 -2.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 -1.0710 -3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 0.5360 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.0070 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 2.2790 -0.0190 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6900 2.5650 -1.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 3.0190 0.9820 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 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 2 0 0 0 0 16 32 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 32 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 2 0 0 0 0 M CHG 1 13 1 M CHG 1 15 -1 M CHG 1 33 1 M CHG 1 35 -1 M END > 29091-05-2 > -5.47 $$$$ CN(C=Nc(ccc(C)c2)c2C)C=Nc(ccc(C)c1)c1C Tingjun 3D 45 46 0 0 0 0 0 0 0 0 1 V2000 0.0770 -1.0470 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -0.1710 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.0590 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.9300 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -2.2870 -0.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 -2.8790 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -3.9590 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -2.4950 -0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -1.1520 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -0.6600 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.3200 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 0.6720 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 1.0390 -2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 1.5270 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9910 2.9650 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 3.3600 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 3.0640 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 3.5910 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 1.0120 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 1.6590 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.3190 0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 -0.8460 2.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -1.3810 2.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -1.5240 2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -0.0330 2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -2.8920 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -3.9820 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -2.4920 -0.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 -1.1290 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6200 -0.6070 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 -1.2660 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.7370 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 1.1130 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 1.5910 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 3.0370 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 3.4220 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 3.6520 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 3.1580 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 1.0650 0.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.7170 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 -0.2910 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -0.8150 2.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -1.2940 2.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -0.0070 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 -1.5390 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 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 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 41 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 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 39 41 2 0 0 0 0 41 42 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 M END > 33089-61-1 > -5.47 $$$$ Tingjun 3D 73 76 0 0 1 0 0 0 0 0 1 V2000 -3.3600 -3.1380 1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 -3.3250 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -2.5460 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -4.0980 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.4040 0.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7760 -3.3110 -0.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3080 -2.8790 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -3.5430 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 -3.2810 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -4.6340 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 -3.0880 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -3.5960 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0560 -3.0550 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 -2.9530 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -3.8420 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -1.7280 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.5710 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 0.3840 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 -0.7110 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 -0.4730 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -1.3950 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1040 -1.2840 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -2.1830 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0880 -0.4580 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -1.8600 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -2.6970 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -2.0220 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -0.9530 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -4.3880 -0.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -1.9680 -0.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -4.6760 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -5.2620 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 -3.3070 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -2.4160 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -4.1790 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7370 -3.3290 -1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -3.1310 -2.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -4.3180 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -1.0250 1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -1.1190 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -0.7030 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 0.1180 -0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9820 1.0210 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -0.1530 -1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -0.6150 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -2.2800 -0.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9610 -2.5880 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -0.9040 -1.2070 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8010 -0.8890 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -0.7970 -1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 -1.1730 -2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4550 -1.4480 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4300 0.6110 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3830 0.6500 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6680 0.8450 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 0.3310 -0.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4350 0.3660 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 1.6910 -1.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0090 2.0600 -2.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 2.2480 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.2190 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 3.2940 -3.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 4.2070 -2.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 3.3750 -3.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 2.8190 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 2.9860 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 3.7750 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 2.5780 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 1.6140 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7050 2.3090 -3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6420 2.2240 -3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7100 3.2250 -3.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 3.9290 -4.6230 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 39 1 0 0 0 0 5 46 1 0 0 0 0 5 6 1 0 0 0 0 6 33 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 30 2 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 12 1 0 0 0 0 12 13 1 0 0 0 0 12 29 2 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 21 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 31 32 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 38 1 0 0 0 0 36 37 1 0 0 0 0 36 46 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 56 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 48 56 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 55 1 0 0 0 0 53 54 1 0 0 0 0 53 69 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 65 1 0 0 0 0 58 59 1 0 0 0 0 58 69 1 0 0 0 0 59 61 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 62 64 1 0 0 0 0 62 63 1 0 0 0 0 62 72 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 69 70 2 0 0 0 0 70 71 1 0 0 0 0 70 72 1 0 0 0 0 72 73 2 0 0 0 0 M END > 508-96-3 > -5.51 $$$$ FC(F)(F)c1cc(N(=O)=O)c(N(CC)CCCC)c(N(=O)=O)c1 Tingjun 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -5.6010 -1.1640 -0.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9930 0.0640 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 0.6370 -1.6010 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 0.8010 0.4750 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.0290 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 1.2120 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 2.1690 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 1.1920 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 2.5090 0.5900 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8490 3.1670 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 2.9040 -0.4120 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5240 0.0120 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 0.0840 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.5200 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 0.9350 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.3280 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.6210 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -1.4530 2.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -0.2750 3.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -1.0020 3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -0.7600 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -0.4660 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.8040 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -0.6630 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -1.4940 -2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.8030 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 0.6440 -2.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.6910 -3.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 1.5040 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 0.7570 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -0.0800 -2.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.6790 -2.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.7770 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 -1.1700 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -2.5050 0.3680 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1020 -2.8480 1.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -3.2310 -0.6280 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.7220 -1.1640 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 -2.1100 -0.1030 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 4 1 0 0 0 0 2 3 1 0 0 0 0 5 38 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 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 2 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M CHG 1 35 1 M CHG 1 37 -1 M END > 1861-40-1 > -5.53 $$$$ S=P(OCC)(OCC)SCSP(OCC)(OCC)=S Tingjun 3D 41 40 0 0 0 0 0 0 0 0 1 V2000 3.1630 -1.4520 2.5280 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -0.8610 0.7440 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 0.5180 0.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 1.7400 1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 2.1860 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 1.5820 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 2.6500 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 2.7940 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 3.6260 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 2.2090 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 -0.3120 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -1.2270 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -1.1280 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4520 -2.2600 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0700 -0.8760 -2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 0.1600 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -1.5370 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 -0.9630 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -2.2130 -0.4610 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -2.6550 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -3.2680 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 -3.2660 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -1.2600 1.0540 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -0.6350 -0.4980 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -1.6310 -0.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3250 -1.7720 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -2.8210 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -1.1610 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7480 -1.3740 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1410 -1.9890 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3990 -1.4900 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 -0.3320 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 0.7310 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.8460 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 1.9620 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1240 1.6990 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 3.0720 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 3.2230 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 3.9680 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 2.9500 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.4310 -2.3330 S 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 24 41 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 563-12-2 > -5.54 $$$$ Tingjun 3D 45 47 0 0 0 0 0 0 0 0 1 V2000 -7.0800 1.6030 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1380 1.5700 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8720 2.5990 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 0.8240 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 1.3580 -0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 1.3560 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 1.1100 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 0.9360 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 1.0750 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 1.3130 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 1.3450 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 0.8090 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 0.3600 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 -0.4370 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.0500 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.1810 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.8400 1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 0.6100 3.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -0.3270 3.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 0.5250 3.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 1.7260 4.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 2.4350 3.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 3.0950 4.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 1.9710 5.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 1.9310 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 3.0530 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 3.8520 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 3.1630 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 4.0470 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 2.1660 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9950 1.8200 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8170 2.2700 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0080 0.8720 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 0.5980 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2460 0.2760 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0360 -0.4620 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4690 0.6270 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 0.1640 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 1.5700 -1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.8350 -2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 1.6500 -1.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 1.5730 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 1.7650 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 1.5780 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 1.7730 -2.3820 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 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 44 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 17 1 0 0 0 0 9 10 1 0 0 0 0 10 42 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 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 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 41 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 M END > 20168-99-4 > -5.54 $$$$ O=C(OCc2ccccc2)c1ccccc1C(OCCCC)=O Tingjun 3D 43 44 0 0 0 0 0 0 0 0 1 V2000 -0.5520 -0.6070 -0.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.4760 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.7000 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -0.4650 -1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 -0.2640 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -1.3410 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 -0.7160 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 0.0410 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2660 0.7750 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 -0.1240 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8640 0.4700 0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 -1.0430 1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3770 -1.1530 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 -1.8140 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3170 -2.5260 2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -1.6480 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -2.2310 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.7500 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 2.7480 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 2.6020 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 3.9390 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 4.7070 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 4.1380 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 5.0650 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 3.1520 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 3.3360 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 1.9510 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.9840 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.7810 0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 -0.1510 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -0.0530 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.1290 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.5730 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -1.6150 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -1.8200 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 -2.6350 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 -3.6280 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 -2.5410 -1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -2.5730 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -2.6770 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -3.3910 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2780 -1.6330 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 0.4750 -1.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 18 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 16 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 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 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 28 43 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 M END > 85-68-7 > -5.64 $$$$ ClC13C(Cl)=C(Cl)C(C3(Cl)Cl)(Cl)C2C1C=CC2 Tingjun 3D 22 24 0 0 1 0 0 0 0 0 1 V2000 -1.4950 -1.4330 2.4290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -0.7410 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2400 1.0900 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 2.0360 2.2280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2450 1.4480 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 2.7940 -1.4140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.0690 -0.5410 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5200 -1.3940 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -2.3020 -0.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -2.5350 -1.4770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 0.6550 -0.5130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.1240 -0.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5040 -0.4500 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 -0.5320 0.8270 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7840 0.1400 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.0410 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -1.9200 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -0.0880 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -0.1100 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 1.0020 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 1.8650 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 1.3240 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 3734-48-3 > -5.64 $$$$ Clc(c(Cl)cc(Cl)c1Cl)c1Cl Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.7340 -1.5110 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 -0.6600 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.7420 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 1.6840 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.4370 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.5250 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 0.7410 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 1.6830 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.6610 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.5130 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.3640 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -3.1040 0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 608-93-5 > -5.65 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4(C#C)O)=C1 Tingjun 3D 51 54 0 0 1 0 0 0 0 0 1 V2000 5.3030 0.9320 1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 0.5070 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -0.5100 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -1.0230 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 0.0000 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9610 -1.5170 0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -2.0380 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -2.2950 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -0.8800 -0.4080 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5580 -1.8530 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -1.9450 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1740 -2.8560 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.5300 -2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.4970 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 1.3120 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 2.2230 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 0.7440 -2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 1.6900 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 2.7270 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 1.6690 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 0.7720 0.0320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9300 1.0950 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.6980 -0.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3300 -0.8980 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -1.6880 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -2.7190 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -1.4980 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -1.5860 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -2.3200 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -1.9330 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -0.1750 0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3340 -0.1150 -1.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 -0.3150 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -0.8660 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 0.8590 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 0.8910 0.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0250 0.7260 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 2.2150 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 2.9250 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 2.7000 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 1.8370 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 2.3720 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 2.1480 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 0.3080 0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6560 -0.2980 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -0.8170 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5710 -1.2800 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 0.0730 2.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -0.7230 2.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 1.0850 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 2.0710 -0.2660 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 50 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 50 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 48 1 0 0 0 0 45 46 3 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 M END > 434-03-7 > -5.66 $$$$ CCCCCCCCCCCCCCCCCC(O)=O Tingjun 3D 56 55 0 0 0 0 0 0 0 0 1 V2000 8.0070 1.0160 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 1.5120 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5580 0.1960 0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7350 1.7460 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1470 0.5110 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 1.3420 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 0.1720 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -0.6480 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6940 -0.9930 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 -1.4930 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2070 -0.3430 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -1.2590 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 -0.1030 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 0.7960 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 0.9780 1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 1.7250 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 0.5640 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 1.4520 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 0.4980 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 -0.6790 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -0.7190 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -1.5760 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -0.7720 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -1.7170 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -0.8460 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.3850 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.2220 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 1.3170 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 0.5920 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.4680 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.8570 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -0.6050 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -0.3670 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.4650 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -1.0340 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.9090 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -1.3820 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.0390 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 -0.4000 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 0.8370 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2090 0.6770 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 1.4460 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 1.2170 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 -0.2940 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 0.2720 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5060 -1.0120 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 -1.0750 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6590 -1.7740 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5840 -1.6960 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 -0.2090 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7960 -0.8430 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6240 0.4630 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0100 0.6240 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5880 -0.0890 -1.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1250 0.5630 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 1.8150 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 56 2 0 0 0 0 54 55 1 0 0 0 0 M END > 57-11-4 > -5.68 $$$$ CC(Oc1cc(N2N=C(C(C)(C)C)OC2=O)c(cc1Cl)Cl)C Tingjun 3D 40 41 0 0 0 0 0 0 0 0 1 V2000 2.8620 -1.8280 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -1.1410 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -2.8480 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.6190 1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1110 -1.6470 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -1.7990 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.3610 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9140 0.7810 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.7780 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 -0.1670 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.9580 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 1.7910 -0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4980 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 0.6470 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 -0.4550 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 -0.6310 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -0.8670 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.2830 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 -1.4390 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 -0.0920 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3600 -0.9010 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 0.8070 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 0.1030 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.7690 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -2.0870 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -2.5820 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 -1.6610 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 1.9280 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 2.6840 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 3.8990 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 3.1610 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.1810 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 4.1240 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 2.0020 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 2.1000 -0.2510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 4.6970 0.4300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 -2.6870 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 -2.5560 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -3.7030 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -2.5790 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 29 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 37 40 1 0 0 0 0 37 39 1 0 0 0 0 37 38 1 0 0 0 0 M END > 19666-30-9 > -5.69 $$$$ CC12C(CC3)C(CCC1CCCC2)C(CC4)C3(C)C4=O Tingjun 3D 50 53 0 0 1 0 0 0 0 0 1 V2000 -2.0560 1.8800 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 2.6890 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 2.0650 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 2.0000 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 0.4540 0.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1560 0.2470 0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0270 0.4350 1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -1.1940 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -1.4960 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -1.9090 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -1.4110 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -2.4400 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -1.3720 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.3200 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6420 2.2290 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 1.7480 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 2.7560 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.8650 -2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 0.8510 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 1.3730 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -0.0160 -2.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 0.4020 -0.8160 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9640 1.1050 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -0.9540 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 -0.8360 -2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.6840 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -1.5160 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 -0.8190 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 -2.4500 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1180 -1.7760 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -2.1800 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -2.5560 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -0.5070 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 0.0350 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.7780 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.9790 0.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6750 1.7530 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 1.0080 1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 2.0300 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2300 0.5720 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.1700 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 0.7350 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4260 -0.2620 2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -0.4180 -0.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0310 -0.3300 -2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 -1.3220 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.1110 -2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 0.2750 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -0.8850 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -1.9780 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 33 1 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 44 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 49 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 49 50 2 0 0 0 0 M END > 36378-49-1 > -6.7 $$$$ S=P(OC)(OC)Oc(cc(Cl)c(Cl)c1)c1Cl Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.8380 -2.2090 1.6800 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.6120 0.6180 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.8460 -0.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.2530 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.2230 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.1590 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 1.2110 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 0.4510 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0360 0.0710 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -0.7050 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 0.9480 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -0.2860 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.3490 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 0.1860 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -1.0660 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.9830 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -1.1450 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -2.7180 0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 0.0200 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -0.0090 -0.1280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 1.2680 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.1800 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 1.3480 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 2.9120 0.8660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 299-84-3 > -5.72 $$$$ O=N(c(c(Cl)c(Cl)c(Cl)c1Cl)c1Cl)=O Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.9250 0.0490 1.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -0.0050 -0.0010 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.9210 -0.0030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 1.2220 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 2.7150 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.2230 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 2.7330 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.0040 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.0080 -0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -1.2200 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -2.7250 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 -1.2260 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -2.7220 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -0.0520 -1.1040 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M CHG 1 2 1 M CHG 1 14 -1 M END > 82-68-8 > -5.82 $$$$ c24c(cccc4)c1cccc3c1c2ccc3 Tingjun 3D 26 29 0 0 0 0 0 0 0 0 1 V2000 1.2610 -0.7140 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 0.7160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.4260 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 2.5100 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 0.7030 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 1.2400 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -0.7040 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 -1.2410 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 -1.4250 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -2.5090 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 1.1450 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 2.3850 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 3.2990 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 2.4380 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 3.4080 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 1.2640 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 1.3450 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 0.0010 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -1.1430 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -2.3840 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -3.2980 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -2.4390 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 -3.4090 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9320 -1.2660 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -1.3490 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 1 9 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 206-44-0 > -6 $$$$ Clc1cc(c2cc(Cl)ccc2Cl)ccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -4.1500 1.0350 -1.6740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 0.2280 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 0.5480 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 1.2950 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -0.0950 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.1980 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.8520 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -1.8410 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -0.6410 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -1.9440 -0.8910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 0.6160 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 0.7810 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 1.6710 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 2.6490 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 1.4670 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 2.8190 0.7190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 -1.0700 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -1.5910 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 -1.3920 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -2.1500 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -0.7400 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -0.9900 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 38444-81-4 > -6.01 $$$$ O=C(NC(Nc2ccc(Cl)cc2)=O)c1c(F)cccc1F Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 0.7730 -1.1920 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -0.1530 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 1.0710 -0.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2710 1.9100 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.2920 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 0.1750 -0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -0.6730 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 0.0440 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 -1.2400 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -2.0780 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 -1.4630 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -2.4640 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5140 -0.4030 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1910 -0.6760 0.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 0.8780 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 1.7060 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 1.1000 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 2.1080 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.4220 0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 -0.1650 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4790 -1.3810 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 -2.5470 0.0060 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 -1.4300 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 -2.3910 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -0.2500 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6360 -0.2830 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9400 0.9730 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 1.9010 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 1.0050 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 2.2050 -0.2020 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 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 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 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 20 29 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 25 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 30 1 0 0 0 0 M END > 35367-38-5 > -6.02 $$$$ CCCCCCCCCCCCCCO Tingjun 3D 45 44 0 0 0 0 0 0 0 0 1 V2000 6.2910 -0.5680 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 -0.6660 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7430 -1.5120 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8860 -0.4240 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 0.6070 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 0.4320 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 1.5020 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 0.8910 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 1.7780 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0540 1.1640 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 -0.2660 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 0.0470 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 -1.1050 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5600 -0.7750 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 -1.6390 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 -1.1630 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 0.2640 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -0.1850 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 1.0960 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 0.8290 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.6160 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 1.3350 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 -0.1960 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 0.3180 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -0.9290 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -0.9500 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -1.6670 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6630 -1.5600 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 -0.0690 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.7150 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 0.5630 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 0.8300 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.4460 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 1.5400 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1250 0.0920 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 0.8370 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 -0.4750 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -0.8590 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 -1.3220 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -1.6720 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -0.1910 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7490 -0.9310 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5020 0.2300 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8070 0.8410 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2040 1.5790 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 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 M END > 112-72-1 > -6.05 $$$$ Clc1cc(Cl)c(c2ccccc2)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2550 0.0030 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.0020 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 -1.2090 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -2.1480 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -1.2080 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 -2.7530 -0.0530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 0.0810 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 0.1490 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 0.0760 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 0.1400 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -0.0120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 -0.0770 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 -0.1410 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.0730 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.1330 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 1.2070 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 2.7510 0.0510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8440 1.2060 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 2.1470 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 35693-92-6 > -6.14 $$$$ c1(ccc3ccc4)cccc2ccc4c3c12 Tingjun 3D 26 29 0 0 0 0 0 0 0 0 1 V2000 -1.4160 1.2270 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 2.4340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 3.3870 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 2.4330 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 3.3860 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 1.2270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 1.2090 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 2.1370 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 0.0020 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -1.2090 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -2.1360 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 1.2080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 2.1360 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -0.0020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 -0.0030 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.2110 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -2.1400 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -1.2270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.4320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -3.3860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -2.4320 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -3.3850 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.2260 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0010 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.0000 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 2 1 0 0 0 0 1 13 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 26 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 M END > 129-00-0 > -6.19 $$$$ Nc(c4c3cccc4)cc1c3ccc2c1cccc2 Tingjun 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 3.5440 -0.9680 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -1.1010 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 -0.6820 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 0.0790 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -0.5670 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.2870 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -0.5980 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 -0.9250 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8670 0.8110 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 1.2720 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5110 1.4970 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 2.3620 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 0.7230 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 1.1040 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 0.8240 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.9080 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 -0.0140 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.3370 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8650 -2.4170 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -3.4360 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -2.1430 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -2.9830 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.8170 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 0.2770 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 1.5870 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 2.4500 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 1.8160 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0720 2.8330 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 0.7460 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 0.9320 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0940 -0.5620 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 -1.3830 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 24 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 31 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 2642-98-0 > -6.2 $$$$ Clc(ccc(Cl)c2)c2c1ccc(Cl)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5620 -2.8290 -0.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.3450 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -1.4210 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -2.3810 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -0.2680 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 -0.3390 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 0.9640 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 2.3920 0.3290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 1.0510 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 2.0250 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -0.1070 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0300 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.8190 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 1.3260 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 0.9580 -0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 1.5700 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.3130 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 0.4840 0.0860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -0.4660 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4480 -0.9660 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -0.6020 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.2050 1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 16606-02-3 > -6.25 $$$$ Clc1ccc(c2cccc(Cl)c2Cl)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2200 -0.5790 -0.0800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -0.4010 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 -0.9930 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.5640 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -0.8470 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -1.3090 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -0.1130 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 0.0770 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.3810 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 2.2150 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6260 1.6350 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 2.6490 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 0.5930 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 0.8030 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.7080 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 -1.9470 -0.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -0.9730 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -2.5900 -0.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 0.4790 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.0550 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 0.3360 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.8000 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 38444-85-8 > -6.26 $$$$ Clc(cc(Cl)c(Cl)c2)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.4140 2.8060 -0.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 1.3440 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 1.4560 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 2.4370 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.3150 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 0.5280 -0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.9410 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8400 -2.3910 0.2550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -1.0530 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 -2.0360 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 0.0870 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -0.0760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 0.3340 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 0.7630 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 0.2100 1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.5440 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5640 -0.3350 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.4240 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -0.7660 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 -1.1960 -1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -0.6390 -1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 -0.9680 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 15862-07-4 > -6.27 $$$$ ClC12C3C(C4C(O5)C5C3C4)C(C2(Cl)Cl)(Cl)C(Cl)=C1Cl Tingjun 3D 27 31 0 0 1 0 0 0 0 0 1 V2000 -2.1850 -2.1190 0.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.6180 -0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0120 -0.9790 -0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0720 -2.0640 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -0.1690 0.9260 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3480 -0.8110 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 0.1190 1.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6760 0.2910 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 1.1990 0.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3830 2.1360 0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 1.4600 -0.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 0.1960 -1.0960 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0250 0.0410 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -0.9440 -0.8560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7390 -1.7750 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0380 -1.1740 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 -2.0860 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -1.1960 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 0.9420 0.7210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2970 1.0540 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 2.3430 -1.4780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.5950 -1.8680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 2.4300 1.6370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.4310 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1890 0.9750 1.2810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.2930 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0400 -0.9840 -1.7150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 24 26 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 60-57-1 > -6.29 $$$$ Clc(cccc2)c2c1ccc(Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.9050 2.1770 -1.5870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.8390 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.6980 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 1.4100 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.3590 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 -0.4640 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -1.2830 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 -2.1100 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.1490 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -1.8810 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -0.0820 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 0.0480 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 1.0250 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.6790 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 1.1800 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.9490 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.3560 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1810 0.6170 0.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.6320 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 -1.6880 -1.6210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 -0.7850 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -1.5450 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 38444-86-9 > -6.29 $$$$ S=P(OCC)(OCC)SC(CCl)N1C(c(cccc2)c2C1=O)=O Tingjun 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 -0.7630 -1.7200 -1.2890 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6040 -0.1280 -0.5040 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -0.3350 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.2570 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 0.7120 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -0.3230 -2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0570 -1.3800 -1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6650 -1.3280 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -1.3330 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -2.3530 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 0.0500 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -0.8590 2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 -0.5650 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -1.8810 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.7890 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 0.2400 3.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -1.4230 4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -1.1130 2.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 1.7430 -1.4390 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 2.4630 -0.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6690 3.0750 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 3.4160 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 4.1050 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 2.8970 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 4.4670 0.6690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 1.4430 -0.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 0.8870 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.1170 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 -0.9910 -1.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -1.0070 -2.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 -1.8730 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -2.5860 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -1.8530 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -2.5540 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -0.9500 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 -0.9300 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -0.0990 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7870 0.9130 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.1920 1.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 1.1500 -2.8950 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 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 26 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 26 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 40 2 0 0 0 0 28 29 1 0 0 0 0 28 37 2 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 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > 10311-84-9 > -6.34 $$$$ c12ccccc1cc3c(cccc3)c2 Tingjun 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 -1.2200 -0.7090 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -1.3950 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -2.4820 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -0.6960 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5930 -1.2380 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 0.6960 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 1.2390 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 1.3940 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 2.4800 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2210 0.7050 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.3960 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 2.4840 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 0.7070 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -0.7070 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.3950 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -2.4820 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 -0.6950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 -1.2340 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 0.6970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 1.2390 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 1.3960 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4610 2.4830 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 -1.3990 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -2.4860 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 23 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 120-12-7 > -6.35 $$$$ ClC(Cl)=C(c1ccc(Cl)cc1)c(cccc2)c2Cl Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 2.0620 3.1670 0.3190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 2.4990 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 3.7080 -0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.1710 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 0.6570 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 0.8340 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 1.3910 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.2830 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 0.4320 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7120 -0.4690 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2750 -1.1770 -0.3440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.6600 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -1.2530 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -0.0920 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -0.2510 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.2010 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -0.5570 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.4030 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -1.5400 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5870 -2.1270 2.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -1.7730 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -2.5400 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.0250 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9020 -1.2220 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 -0.0460 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.7910 -2.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 M END > 3424-82-6 > -6.36 $$$$ Clc1cc(c2ccccc2)ccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.8360 2.3160 0.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 0.9010 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.0130 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 1.9700 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -0.0970 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 0.0320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.8400 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -1.6200 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.7050 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -1.3830 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 0.3040 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.4150 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 1.1760 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 1.9660 -1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 1.0400 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 1.7300 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.3230 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 -2.2010 -0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -1.4370 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -2.3970 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -0.3250 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2170 -0.5350 -0.1270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 21 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2974-92-7 > -6.39 $$$$ Clc1ccc(Cl)c(c2cccc(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.9180 -2.3620 0.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 -0.9600 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 0.2620 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 0.3380 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 1.3990 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 2.3500 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 1.3090 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 2.7540 0.6100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 0.0790 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -0.0610 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 0.0920 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 0.2900 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 0.0100 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 0.1470 -2.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -0.2430 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 -0.3050 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 -0.4180 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 -0.7470 1.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.3250 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.5290 2.5350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -1.0580 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -2.0220 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 41464-39-5 > -6.47 $$$$ Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -1.6720 -3.1460 1.0220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -1.5580 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -1.6800 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8590 -1.2590 1.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 -0.4210 0.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1460 -0.5070 1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -0.5690 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.0740 1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 0.6560 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.0100 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.4990 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.7460 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.8660 -1.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -1.3880 -1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 -1.9560 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.3000 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -1.8110 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 1.0040 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8600 1.8860 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.5490 2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 3.2060 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 3.8610 2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 3.6880 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 4.7180 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 2.8430 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 3.2290 -1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 1.5120 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.5620 -2.2290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 53-19-0 > -6.51 $$$$ Clc1ccc(c2ccc(Cl)cc2)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2560 0.0200 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 0.0050 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.9350 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 1.6590 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 0.9400 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.6780 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.0030 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 -0.0010 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 -0.9480 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 -1.6890 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.9430 0.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -1.6770 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.0020 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2590 0.0110 0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 0.9410 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 1.6780 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.9440 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.6860 -1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -0.9440 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -1.6900 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -0.9370 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -1.6720 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2050-68-2 > -6.56 $$$$ Clc1ccc(Cl)cc1c2c(Cl)cc(Cl)cc2 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.4410 2.7560 0.5760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 1.3270 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 1.4310 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 2.3860 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 0.3110 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 0.4020 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -0.9150 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -2.2980 -0.4950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 -1.0320 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -1.9990 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 0.0920 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -0.0690 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 0.2500 -1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 0.8110 -2.6420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.1180 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.3730 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 -0.3480 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -0.5100 0.1360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -0.6870 1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 -1.0510 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 -0.5460 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -0.8010 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 41464-40-8 > -6.57 $$$$ Cc(c2c1cccc2)c(cccc3)c3c1C Tingjun 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 -0.0190 2.9330 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 3.4010 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 3.2640 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 3.3250 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 1.4200 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 0.7130 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.7110 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.3770 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -2.4610 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -0.6880 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6240 -1.2320 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 0.6940 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 1.2400 0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.3810 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 2.4630 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 0.7080 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 1.3770 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 2.4610 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 0.6900 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 1.2350 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.6920 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6100 -1.2350 0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -1.3790 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -2.4630 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -0.7120 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -1.4210 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.9340 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -3.3990 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -3.2890 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -3.3120 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 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 26 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 25 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 781-43-1 > -6.57 $$$$ S=P(OC)(OC)Oc1c(Cl)cc(I)c(Cl)c1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.9290 -2.6350 -0.8580 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.8850 -0.0740 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.8940 1.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 0.3090 2.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 0.3620 2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 1.1870 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 0.3040 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9280 0.0910 -0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 0.4300 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.5510 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0910 1.3730 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.3500 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.0700 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 0.0070 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 1.2130 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.7330 -0.5150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 1.2090 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 2.1580 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.0060 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 0.1050 0.1850 I 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 -1.2140 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -2.7600 -0.2060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -1.2050 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -2.1510 -0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 18181-70-9 > -6.62 $$$$ Tingjun 3D 29 32 0 0 0 0 0 0 0 0 1 V2000 -0.3670 0.8360 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 0.6290 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 1.5020 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 2.3870 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 1.2490 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 1.9310 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 0.1250 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -0.0680 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 -0.7540 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -1.6250 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.5180 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 -1.4040 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4230 -2.2830 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -1.1800 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.8740 -1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.0630 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.4050 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -0.1280 -1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.0460 -2.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 0.5430 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4940 0.1400 -2.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8390 1.7310 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 2.2380 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 2.2680 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 3.1860 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 1.5950 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.9680 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 2.9320 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 1.9740 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 2 1 0 0 0 0 1 16 2 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 238-84-6 > -6.68 $$$$ c1(cccc3)c3c(cccc4)c4c2c1cccc2 Tingjun 3D 30 33 0 0 0 0 0 0 0 0 1 V2000 0.4050 -1.3700 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -2.7170 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -3.5560 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -3.0560 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -4.0990 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -2.0570 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -2.3110 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.7280 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 -0.0010 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.3370 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 1.0360 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 2.1040 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 1.9280 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 3.4410 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 4.2260 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 3.7670 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 4.8090 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 2.7520 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 3.0840 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 1.3710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.3340 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -1.0340 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -2.0240 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -3.0840 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -1.7080 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1140 -2.4960 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -0.3850 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8100 -0.1280 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 0.6130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 1.6270 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 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 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 2 0 0 0 0 11 20 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 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 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 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 29 2 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 M END > 217-59-4 > -6.74 $$$$ Clc(cc2)c(cc2Cl)c1c(Cl)cccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.3120 1.2510 -2.5300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.6320 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 0.6900 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 1.1140 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5080 0.1980 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 0.2450 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 0.0790 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 -0.4100 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -0.8470 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -0.3510 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -0.9680 1.9920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7510 -0.0300 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.1820 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -2.5410 -1.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.2770 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -2.1640 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.2350 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.3140 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 0.9070 0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 1.7130 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.0140 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.4750 1.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 41464-41-9 > -6.8 $$$$ CCc3cc2cc1ccccc1cc2cc3 Tingjun 3D 30 32 0 0 0 0 0 0 0 0 1 V2000 4.5850 0.7680 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 -0.1940 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 1.4280 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5830 1.2050 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9540 0.6000 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -0.0530 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 1.5680 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 0.0270 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4400 0.8700 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.9450 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 0.3460 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 1.1840 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 2.2600 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.6530 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 1.4860 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 2.5630 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 0.9430 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 1.5960 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -0.4340 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8540 -0.8550 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7440 -1.2760 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -2.3480 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 -0.7460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -1.5830 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -2.6600 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.0520 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 -1.8900 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -2.9670 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 -1.3560 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -2.0270 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 29 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 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 16 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 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 52251-71-5 > -6.89 $$$$ ClC(Cl)=C(c2ccc(Cl)cc2)c1ccc(Cl)cc1 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 1.5040 3.4710 0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 2.5510 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 3.5300 -0.1110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2020 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.4630 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.4230 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 0.9760 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.3460 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 -0.3750 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 -1.0900 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 -2.0620 -0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -1.0670 -1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -1.6540 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -0.2900 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -0.2890 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.4340 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 0.2960 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 0.7760 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -0.4700 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -0.5740 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -1.0980 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -2.0480 0.0910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -0.9700 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 -1.4680 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.2050 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -0.1160 2.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 23 2 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 72-55-9 > -6.9 $$$$ Cc1cc(cc(cccc3)c3c2)c2cc1 Tingjun 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 -4.4370 0.9440 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4970 1.6740 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 0.2250 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6000 1.4570 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 0.2750 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.0530 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 2.1360 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 0.4570 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 1.2390 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 2.3230 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 0.6460 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 1.4300 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 2.5140 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.8310 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0910 1.4480 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -0.5560 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 -1.0220 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.3500 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.4310 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -0.7640 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.5470 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.6310 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 -0.9520 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -1.7260 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -2.8120 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 -1.1180 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8670 -1.7420 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 613-12-7 > -6.96 $$$$ Cc1c(c(cccc4)c4cc3)c3c(C)c2c1cccc2 Tingjun 3D 36 39 0 0 0 0 0 0 0 0 1 V2000 -0.1100 -2.5410 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -2.9530 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -3.1990 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -2.5810 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -1.1230 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -0.1080 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -0.3430 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -1.5880 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -2.4550 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -1.7680 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -2.7450 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8380 -0.7000 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9160 -0.8380 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 0.5560 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 1.3940 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.7430 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 2.0330 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 2.8780 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 2.2760 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 3.3180 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 1.2480 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 1.5730 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 3.0270 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 3.6230 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 3.1450 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 3.4700 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.5420 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -0.8090 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -1.8180 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 -2.8700 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -1.5240 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -2.3260 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.2050 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 0.0380 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.8080 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 1.8220 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 28 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 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 > 57-97-6 > -7.02 $$$$ c1(c2ccc(c3ccccc3)cc2)ccccc1 Tingjun 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 -2.8750 -0.0060 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -0.0210 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -0.3100 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.5360 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -0.3130 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.5360 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.0170 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -0.0070 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 1.1830 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 2.1110 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 1.1930 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 2.1230 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 0.0160 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 0.0260 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -1.1720 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5410 -2.0900 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1860 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 -2.1230 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 0.2770 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 0.5070 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 0.2700 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 0.5040 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 -1.0490 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -1.8800 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -1.0360 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 -1.8510 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 0.0190 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7630 0.0260 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9560 1.0630 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 1.8870 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 1.0530 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 1.8740 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 2 0 0 0 0 1 23 1 0 0 0 0 2 21 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 7 2 0 0 0 0 5 6 1 0 0 0 0 7 19 1 0 0 0 0 7 8 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 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 17 1 0 0 0 0 15 16 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 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 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 > 92-94-4 > -7.11 $$$$ ClC(Cl)C(c2ccc(Cl)cc2)c1ccc(Cl)cc1 Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.1080 2.6130 -1.8260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 2.4670 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 2.8490 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 3.5970 0.6880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.0200 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 1.1360 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 0.2320 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -0.4290 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -0.4410 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -1.0680 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.5640 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 -1.0540 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 -1.8240 -0.6000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -0.4180 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -0.4020 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 0.2200 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 0.7250 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 0.2280 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -1.0340 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -1.4400 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 -1.7900 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 -2.7550 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6640 -1.2990 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0980 -2.2230 -0.3940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.0570 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.3360 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 0.7020 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.6750 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 72-54-8 > -7.2 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 1.8810 2.6880 -0.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.2420 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 1.0550 1.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 2.2780 3.0530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4540 -0.1210 2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 -0.3730 4.1820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 0.2570 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.9100 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.6800 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.0980 1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 -2.5720 2.1140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 0.3970 -1.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 1.0400 -2.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 1.7170 -1.8430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 1.1500 -3.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 1.6490 -4.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 0.6180 -4.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 0.7040 -5.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 -0.0250 -3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.4380 -4.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -0.1360 -2.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.6400 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55312-69-1 > -7.21 $$$$ Clc(ccc(Cl)c2)c2c1ccc(Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5210 -2.7650 -0.8120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 -1.3660 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7960 -1.4910 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 -2.4340 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 -0.3970 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6560 -0.5010 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.8200 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9200 2.1720 0.9080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 0.9540 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.9150 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -0.1420 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 0.0520 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 0.9510 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 1.4930 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 1.1690 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 1.8730 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 0.4920 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 0.8140 -0.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -0.4030 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.2730 1.8950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -0.6200 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -1.3120 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 32598-11-1 > -7.25 $$$$ Clc1c(Cl)cccc1c2c(Cl)c(Cl)ccc2 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.9430 -2.0860 1.5730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 -0.9090 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.8510 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 -1.9290 0.9750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 0.1120 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5590 0.1660 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 1.0190 -1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 1.7710 -1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 0.9700 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.6910 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.0070 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0180 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 -0.8730 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -2.0250 -1.7000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 -0.8160 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -1.8710 -0.9510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.1180 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 0.1680 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.9990 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.7220 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 0.9530 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.6460 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 38444-93-8 > -7.28 $$$$ Tingjun 3D 72 77 0 0 1 0 0 0 0 0 1 V2000 -0.5670 2.3970 3.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 1.3740 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 3.0580 3.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 2.6990 4.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 2.5430 2.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6880 3.6040 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 1.6470 2.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6870 2.3700 1.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9040 1.6460 1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 0.7420 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5530 2.2800 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 1.3230 2.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8400 2.2700 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8810 0.5390 2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6880 -0.4180 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3800 0.3320 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5780 1.1070 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 0.5600 3.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0720 0.4290 4.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 -0.4450 3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 1.3060 3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 2.2300 4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 0.6820 4.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 0.4200 1.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 0.5670 1.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3630 0.0900 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.1070 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -0.9740 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.3290 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 0.9660 -0.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4220 1.3670 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.1650 -0.4890 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9070 -0.2740 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -1.0340 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -0.8160 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.8980 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4850 -1.4600 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 -2.2740 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 -0.8520 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9520 -1.2350 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0960 -0.6990 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 -2.3080 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1230 -0.8870 -0.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0540 -0.9790 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2370 -1.8560 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -2.1300 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 0.5280 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 0.5040 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8430 1.1430 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 1.2460 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 2.1070 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 1.6660 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4830 0.3320 -0.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4540 -0.1780 -2.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.6260 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4190 -0.5430 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 -1.0060 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 1.1120 -0.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0310 1.8620 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 1.8890 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8010 1.4140 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 2.8780 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 2.0700 1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.2340 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 2.9620 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 2.1780 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7050 3.5330 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 3.6500 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 3.6490 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 4.3660 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 2.0500 1.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4880 2.4280 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 71 1 0 0 0 0 5 7 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 71 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 66 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 34 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 53 1 0 0 0 0 40 42 1 0 0 0 0 40 41 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 43 45 1 0 0 0 0 45 46 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 58 1 0 0 0 0 54 56 1 0 0 0 0 54 57 1 0 0 0 0 54 55 1 0 0 0 0 58 59 1 0 0 0 0 58 60 1 0 0 0 0 60 62 1 0 0 0 0 60 61 1 0 0 0 0 60 63 1 0 0 0 0 63 65 1 0 0 0 0 63 64 1 0 0 0 0 63 66 1 0 0 0 0 66 67 1 0 0 0 0 66 71 1 0 0 0 0 67 69 1 0 0 0 0 67 70 1 0 0 0 0 67 68 1 0 0 0 0 71 72 1 0 0 0 0 M END > 512-04-9 > -7.32 $$$$ Clc2c(c(Cl)cc(Cl)c2)c1c(Cl)cccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.6700 -2.0770 1.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.9220 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.0190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 0.8890 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 2.0280 -1.8390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.9060 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 1.6230 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 0.0060 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2430 0.0310 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -0.9120 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 -1.6140 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -0.0170 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 -0.9050 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -2.0520 -1.8360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -0.8840 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -1.5740 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 0.0230 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 0.0350 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.9120 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.6170 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 0.8910 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 2.0140 1.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 56558-16-8 > -7.32 $$$$ Clc(cc(Cl)c(Cl)c2)c2c1ccc(Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.6950 -2.6930 -0.8920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.2100 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1730 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -2.0600 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 -0.0020 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2810 -0.0240 -0.3470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 1.1330 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 2.6130 0.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 1.0910 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 1.9770 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7400 -0.0790 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.0620 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -0.7140 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 -1.2660 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -0.6550 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 -1.1680 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 0.0620 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 0.1170 0.5050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 0.7080 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 1.6190 -1.9580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 0.6410 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 1.1460 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 31508-00-6 > -7.39 $$$$ Clc(cccc2Cl)c2c1c(Cl)cccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6450 1.9700 1.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 0.8740 0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 0.8730 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 1.5400 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 0.0110 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.0060 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -0.8450 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4400 -1.5160 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 -0.8440 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.9370 -1.9630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.0110 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.0080 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -0.8830 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.9910 1.8750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.8820 0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.5580 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.0120 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -0.0090 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.8560 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 1.5310 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.8560 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.9600 -1.9430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 15968-05-5 > -7.39 $$$$ c2(cc4)c([nH]c3c(cccc5)c5ccc23)c1c4cccc1 Tingjun 3D 34 38 0 0 0 0 0 0 0 0 1 V2000 -0.7100 1.2520 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.2780 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 3.3180 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 1.9590 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 2.7720 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -0.0750 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.8470 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.8570 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -0.0730 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5100 -0.4200 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.7590 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -2.5800 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -2.0550 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -3.0890 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2380 -1.0300 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -1.2730 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 0.3040 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5800 1.0860 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 0.6300 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 1.9620 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 2.7740 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 2.2820 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 3.3230 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 1.2540 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -0.4240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 0.6280 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.3110 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5680 1.0990 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2430 -1.0180 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3050 -1.2500 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 -2.0500 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -3.0820 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -1.7620 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -2.5870 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 24 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 26 1 0 0 0 0 4 5 1 0 0 0 0 6 25 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 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 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 25 33 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 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 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 239-64-5 > -7.42 $$$$ Clc1c(c2cc(Cl)ccc2Cl)c(Cl)c(Cl)cc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6660 -2.6950 0.4240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.1700 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 0.0070 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.0370 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 0.2650 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 0.5220 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.2380 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.6090 2.3450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.0840 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 -0.1060 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -0.3820 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.6300 -2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.3640 -1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5320 -0.7530 -2.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 1.2360 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 2.7080 -0.3820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 1.2730 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 2.7390 -0.0680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 0.1050 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6320 0.1410 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -1.1120 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 -2.5110 0.7420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 52663-63-5 > -7.42 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -1.7490 -1.1550 -1.2210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1110 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.2920 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 1.1330 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 1.6860 0.6890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 1.5590 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.2090 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 1.1550 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 1.7310 3.4280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 0.3190 1.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 -0.1790 1.2770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 -0.1430 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 0.5950 -2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.0580 -2.7590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.1660 -3.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.7400 -4.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.0040 -3.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -1.3350 -4.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 -1.7470 -2.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -2.6560 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 -1.3240 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -1.9170 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55215-17-3 > -7.43 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 1.7510 2.0380 0.7300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.9230 0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -0.3140 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 -0.6980 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 -0.2530 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 0.3730 -2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -0.6000 -2.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -0.2400 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -1.4020 -2.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 -1.7930 -3.3850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6860 -1.8550 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -2.8480 -0.3190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 -1.5020 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.8530 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -1.1670 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -2.7010 -0.4620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 -0.7900 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 -1.8420 1.4080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.4490 1.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0040 0.9970 2.8760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.3010 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 2.2630 2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 74472-42-7 > -7.66 $$$$ Clc1ccc(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.8570 -1.4460 -2.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.5910 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 0.1350 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 0.1730 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 0.8110 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3710 1.3700 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 0.7660 1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.6010 2.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 0.0540 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 -0.0030 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -1.1810 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 -2.0240 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -1.2870 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -2.7800 0.8380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -0.2200 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 -0.3700 -0.2380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 0.9620 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 2.2910 -1.1910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 1.0670 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 2.5110 -1.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -0.6350 -0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.2030 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52712-04-6 > -7.68 $$$$ Clc1ccc(c2ccc(c(Cl)c2)Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2580 -0.4700 0.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 -0.2900 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 -1.2350 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -2.0790 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.0940 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.8370 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -0.0040 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.0980 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.8860 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.4550 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.9310 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.5390 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 0.2000 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -0.5790 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -1.5080 1.8940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 -0.6320 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -1.2500 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 0.3010 -0.4180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 0.9370 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.3030 1.5350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.7970 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 1.5300 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 32598-10-0 > -7.8 $$$$ Clc(c(Cl)c2Cl)c(cc2Cl)c1ccc(Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.8650 -2.6620 -0.7200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -1.1170 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 -0.9680 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -2.3380 -0.7040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 0.2900 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 0.4950 -0.1420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -0.0160 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 1.2320 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 2.0960 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 1.3840 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 2.9680 0.4660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.1030 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 -0.8860 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -1.4600 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.9390 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -1.5590 1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 -0.1870 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2690 -0.2710 0.4030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 0.6000 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 1.5630 -1.8730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 0.6340 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 1.2450 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 38380-08-4 > -7.82 $$$$ Clc(c(Cl)c(Cl)c(Cl)c2Cl)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5230 -2.7060 -0.0450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -1.2060 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 -1.2280 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -2.7480 -0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -0.0210 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 -0.0440 -0.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 1.2060 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 2.7020 0.0400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.2240 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.7470 0.1100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 0.0200 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 0.0350 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -0.1400 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9870 -0.2670 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 -0.1690 1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -0.3150 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 -0.0190 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6680 -0.0470 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 0.1670 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 0.2860 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 0.1930 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.3310 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 18259-05-7 > -7.92 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 1.2250 2.3450 -0.2530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 1.0120 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 -0.3170 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -0.6170 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 -0.6970 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -0.5480 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -0.9640 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.0450 -1.6110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1760 -1.1490 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -1.4730 1.5770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 -1.0740 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -1.2170 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -0.8140 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 -0.7420 2.3490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -1.3460 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -2.9990 -1.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -1.0490 -1.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -2.3140 -2.3120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 0.2830 -1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 0.7420 -2.4010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 1.3080 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 2.3400 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52663-69-1 > -7.92 $$$$ Cc(ccc2cc4c3ccc5c4cccc5)c1c2c3CC1 Tingjun 3D 37 41 0 0 0 0 0 0 0 0 1 V2000 -4.5080 1.9520 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 2.7500 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 2.3020 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 1.7410 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 0.7370 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 -0.5350 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 -0.8600 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 -1.3450 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -2.4210 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -0.5490 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 0.5100 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.5740 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -0.1360 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.4610 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 -2.4420 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -3.4850 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -2.0400 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 -2.7970 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.6850 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 0.2990 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.6400 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 2.4150 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 2.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 3.0440 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 1.0410 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 1.3330 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -0.2950 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 -1.0290 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 0.6970 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.4850 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.5480 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.1390 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.9670 2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.9660 2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 0.4720 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 1.3460 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.3270 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 20 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 31 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 27 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 25 27 2 0 0 0 0 27 28 1 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 M END > 56-49-5 > -7.92 $$$$ c3(ccc5c4cccc5)c4c1c2c(cccc23)ccc1 Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 -0.0300 1.3150 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 2.4150 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 3.4210 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 2.1940 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 3.0580 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 0.8900 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -0.2540 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 -1.5180 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -2.4140 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -1.6570 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -2.6430 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6710 -0.5430 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7490 -0.6610 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 0.7240 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 1.5840 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4760 -0.0310 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -0.9070 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.0910 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1680 -0.5320 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 0.4590 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2150 0.1840 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8050 1.8210 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 2.5790 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 2.2230 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 3.2730 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 1.2470 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -1.9190 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 -2.3390 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -2.7740 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -3.8490 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -2.2750 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -2.9820 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 1 26 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 6 14 2 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 31 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 27 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 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 > 205-82-3 > -8 $$$$ Clc1ccc(c2ccc(c(Cl)c2Cl)Cl)c(Cl)c1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2240 -0.7740 -0.2490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -0.4640 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -1.2270 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -1.9840 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.0290 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.6420 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 -0.0640 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 0.0980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.0540 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 1.6750 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 1.2240 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 1.9670 -1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 0.4450 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.5120 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -1.4830 1.7530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.6840 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -1.8590 1.8890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2360 0.7230 -0.2370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.7020 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 1.8920 1.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 0.5020 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 1.4390 1.7570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 38380-07-3 > -8.01 $$$$ Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 -0.4770 0.1140 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 -0.3910 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.9190 2.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.4150 2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -1.8250 3.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -1.3920 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.7790 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.8730 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.8670 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -0.3710 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.1520 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 0.1790 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 0.6480 -1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.0480 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.6350 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 1.1360 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 1.5360 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 1.1340 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 0.6170 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 0.6530 2.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 0.2790 3.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 1.1680 2.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 1.1800 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3320 1.6670 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3140 2.0680 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3360 1.6500 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 2.0460 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 0.0980 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -0.4400 3.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.4860 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.9360 3.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.3360 4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 28 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 31 2 0 0 0 0 3 4 1 0 0 0 0 4 6 2 0 0 0 0 4 5 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 2 0 0 0 0 18 26 1 0 0 0 0 19 28 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 28 29 2 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 > 50-32-8 > -8.19 $$$$ c23c4c1ccccc1c2cccc3c(cccc5)c5c4 Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 0.1780 0.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -0.7600 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 -0.9580 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -2.1020 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -3.0840 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0380 -1.9540 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 -2.8370 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 -0.6780 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 -0.5910 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8480 0.4830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3130 1.4620 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 0.3370 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 1.3090 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3680 2.6880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 3.2660 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 3.3320 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 4.4180 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 2.6050 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 3.1630 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 1.1870 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 0.2760 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 0.7010 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 1.7570 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -0.2190 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 0.1340 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -1.5840 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1500 -2.2950 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 -2.0430 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -3.1180 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -1.1400 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -1.6460 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -2.7150 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 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 2 0 0 0 0 21 30 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 M END > 205-99-2 > -8.23 $$$$ FC(F)(F)c1cccc(C(c3ccccc3)(n4cncn4)c2ccccc2)c1 Tingjun 3D 44 47 0 0 0 0 0 0 0 0 1 V2000 -5.2800 0.6880 -0.6480 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 -0.0690 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 0.7350 1.3180 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4280 -1.0410 0.6720 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 -0.6290 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 -1.6260 -1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3420 -2.0300 -1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2180 -2.1140 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -2.8840 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -1.5910 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.9830 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.5510 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 0.0480 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.1090 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.6220 1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.1960 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -2.6800 2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -3.0410 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -3.2720 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -4.0950 2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -2.8100 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9850 -3.2850 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -1.7580 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -1.4810 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 0.4990 -1.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.1190 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 1.2310 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 1.5570 -2.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 1.2140 -3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 1.4230 -4.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 0.6030 -2.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4740 1.3730 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 2.4660 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 2.3710 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 3.6850 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 4.4980 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 3.8530 1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 4.8050 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 2.8070 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.9480 3.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.5940 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 0.8540 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -0.1270 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 0.6230 0.7860 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 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 2 0 0 0 0 5 43 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 43 2 0 0 0 0 12 13 1 0 0 0 0 13 32 1 0 0 0 0 13 14 1 0 0 0 0 13 25 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 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 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 M END > 31251-03-3 > -8.4 $$$$ Clc(cc(Cl)c(Cl)c2)c2c1cc(Cl)c(Cl)cc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.4890 -2.2670 1.6730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 -1.1220 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.2670 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -2.0800 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -0.3630 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2600 -0.6070 -0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 0.6950 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 1.8730 -1.5920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 0.8330 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 1.6600 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.0750 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0990 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 -0.8250 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.6460 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.7150 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -1.9130 -1.5850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 0.3370 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 0.5390 -0.0330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7830 1.2730 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 2.0910 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 1.1510 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5240 2.3280 1.6200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 35065-27-1 > -8.56 $$$$ Clc(c(Cl)c2)c(c(Cl)c2Cl)c1c(Cl)c(Cl)ccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.5980 -2.7340 -0.0210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.2250 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -1.2250 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 -2.6820 0.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.0220 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 -0.0270 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 -0.0030 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.2100 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 2.7290 0.0970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 1.1910 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 2.6370 0.5220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 0.0050 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 -0.0370 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.1000 2.5850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -0.0260 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1640 -0.0750 2.0360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 0.0260 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 0.0360 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.0670 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0510 0.1070 -2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2710 0.0570 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 0.0900 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52704-70-8 > -8.6 $$$$ Clc1cc(Cl)c(c2c(cc(cc2Cl)Cl)Cl)c(Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2660 0.0130 0.1140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -0.0160 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 -0.8990 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -1.5770 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -0.9020 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -2.0100 1.8480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -0.0280 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 0.0050 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.8460 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 -0.8380 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 -1.5130 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.0290 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 0.9020 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 1.5820 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.8840 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.9700 1.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2630 0.0130 0.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -1.9390 -1.9900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 0.8400 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 1.9440 -1.9690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.8500 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 1.5360 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 15 2 0 0 0 0 8 9 1 0 0 0 0 9 18 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 33979-03-2 > -8.71 $$$$ c14cccc2cccc(c3c5c(cccc45)ccc3)c12 Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 0.7150 -1.2430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -2.4300 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -3.4130 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.4080 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -3.3390 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 -1.1990 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -1.2030 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8430 0.0010 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 1.2060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 1.2170 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 2.4110 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 3.3470 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 2.4240 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 3.4040 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 1.2330 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 1.2320 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 -0.0040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.0000 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -1.1990 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.2060 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -2.4060 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -3.3390 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 -2.4270 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0340 -3.4100 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.2420 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 1.2040 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 1.2150 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8740 2.4090 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 3.3450 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4830 2.4220 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0200 3.4030 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.0040 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1 32 2 0 0 0 0 1 25 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 32 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 32 1 0 0 0 0 15 16 1 0 0 0 0 16 30 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 26 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 23 25 2 0 0 0 0 26 28 2 0 0 0 0 26 27 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 M END > 198-55-0 > -8.8 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 1.5470 1.4450 -1.8120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.0050 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 0.2200 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.2200 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 0.6050 1.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 1.5500 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.2200 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0980 1.2430 2.7040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.9830 1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -1.2810 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -1.8130 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -2.7520 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -1.4360 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -2.5120 -0.7520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.1250 1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -1.0890 2.7010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 0.3020 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.1360 2.1240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 1.0820 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 1.6200 -0.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 1.4340 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 2.3990 -2.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 52712-05-7 > -8.94 $$$$ Clc(c(Cl)cc(Cl)c2Cl)c2c1c(Cl)c(Cl)cc(Cl)c1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.6460 -1.9830 -1.9010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.8890 -0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -0.8640 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.9020 -1.8170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 0.0220 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 0.0410 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.8810 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 1.9430 1.8510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.8630 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 1.9310 1.9130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -0.0210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -0.0220 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -0.8890 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -1.9670 1.9050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 -0.8750 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8330 -1.9190 1.8210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 0.0050 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6610 0.0160 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 0.8760 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 1.9500 -1.8310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 0.8630 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 1.9390 -1.9150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2136-99-4 > -9.15 $$$$ Clc1c(Cl)c(Cl)c(Cl)c(c2cc(Cl)c(Cl)c(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.5280 -2.1600 1.8690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -0.9630 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -0.0740 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -0.1490 0.1410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.8720 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 1.9850 -1.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 0.9180 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 2.0620 -1.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.0260 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -0.9070 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -1.6010 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.9590 -0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 -2.1500 -1.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -0.0760 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 -0.1600 -0.1260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 0.8700 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 1.9850 1.6920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 0.9170 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 2.0640 1.8040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -0.9130 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -1.6130 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 35694-08-7 > -9.16 $$$$ Clc1c(c(Cl)c(c2c(c(Cl)c(c(Cl)c2Cl)Cl)Cl)c(Cl)c1Cl)Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.3190 0.0190 0.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 0.0140 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.8530 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -0.8570 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 -1.9240 -1.9450 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -0.0020 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -0.0140 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.8880 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.8820 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 -1.9540 1.9190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -0.0020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 0.8640 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 1.9460 -1.8990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 0.8560 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 1.9300 -1.9260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3190 0.0230 0.0440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -1.9720 1.8710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 0.8650 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.9250 1.9080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 0.8760 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 1.9520 1.9390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7750 -1.9210 -1.9010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 22 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 14 2 0 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 2051-24-3 > -11.62 $$$$ CNC(N)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.4120 0.1920 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 0.9320 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -0.6330 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.1900 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 0.8410 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 1.8530 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 0.2570 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -1.0980 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 -1.5690 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -1.4960 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.9130 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 598-50-5 > 1.13 $$$$ O=C1CCCO1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.6170 -0.2330 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.2530 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 0.9470 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8350 1.7700 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 1.2500 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 0.4120 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 0.5070 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 0.9250 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -1.0430 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 -1.6700 0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -1.2210 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.3890 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 96-48-0 > 1.07 $$$$ O=C1CCCN1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5790 0.0980 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.0920 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -1.1340 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -1.7130 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -1.7460 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 -0.6070 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -0.9780 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.9510 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 0.9070 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 1.3370 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 1.3670 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.1980 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.1300 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 616-45-5 > 1.07 $$$$ C1COCCN1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 0.5380 1.1550 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 1.1500 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 2.0800 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 1.1290 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 2.0080 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 1.1620 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.0360 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 -1.1690 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 -1.1630 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -2.0700 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.1810 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -2.0870 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -1.1990 -1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3770 -0.0030 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.2240 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 110-91-8 > 1.06 $$$$ OC1COCC1 Tingjun 3D 14 14 0 0 1 0 0 0 0 0 1 V2000 1.6530 -0.2410 -0.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 0.5460 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 -0.2690 0.3420 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4610 -0.3930 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -1.3750 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -2.2200 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.7440 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -0.8020 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.6010 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 0.7760 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 1.1570 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.9700 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 1.8860 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.1080 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 453-20-3 > 1.05 $$$$ CN1C(CCC1)=O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.9780 -0.8400 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.1240 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.7160 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -1.1420 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -0.2260 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 1.1380 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 1.3680 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 2.1530 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 1.6470 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 0.0150 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -0.0320 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.1790 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -0.9700 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 -1.8760 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5720 -1.2370 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 2.0200 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 872-50-4 > 1 $$$$ OCc1cccnc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -2.6400 0.5800 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 0.4620 1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -0.2050 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -1.2510 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 0.0860 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -0.0100 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 -1.0910 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -2.1110 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -0.8590 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -1.6790 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.4540 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 0.6840 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.5230 -0.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 1.2680 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 2.1480 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 100-55-0 > 0.96 $$$$ O=C(N)N Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.7140 -0.0240 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 -0.0070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 1.1270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 1.9700 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 1.0970 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.1190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -1.9800 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -1.0660 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 57-13-6 > 0.96 $$$$ C=CC(N)=O Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.5330 0.1850 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -0.8920 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.7220 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.8580 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 1.9420 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9760 0.3070 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -1.0480 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -1.6930 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0430 -1.4310 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 1.0500 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 79-06-1 > 0.96 $$$$ O=C(N(C)C)N(C)C Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.0010 2.0650 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 0.8360 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 0.1050 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.8350 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 1.6170 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.1440 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 1.2990 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 -1.1220 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.5140 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.9080 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -1.8740 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 0.1100 0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -1.1340 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -1.4840 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.9620 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -1.8990 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 0.8330 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 1.6280 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 0.1420 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8160 1.2830 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 632-22-4 > 0.94 $$$$ CN(C)C Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.1780 0.7440 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.7720 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 0.7770 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 0.2890 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0030 -0.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -1.3870 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -1.4600 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 -1.9610 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -1.8750 -0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 0.6440 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 1.6810 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 0.1280 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 0.6430 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 75-50-3 > 0.84 $$$$ CN1C(c2cccnc2)CCC1 Tingjun 3D 26 27 0 0 1 0 0 0 0 0 1 V2000 -1.4750 -1.9480 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -2.4130 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 -1.6310 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -2.7260 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 -0.8360 -0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.2300 0.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5250 0.3060 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 0.0360 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0420 0.7610 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 1.4390 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 0.6340 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 1.1970 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -0.2240 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7720 -0.3480 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 -0.9480 -1.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -0.7990 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 -1.3850 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 1.5240 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 2.1880 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 2.0910 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.0920 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 1.8440 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.9150 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -0.2010 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 0.0090 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -0.8080 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 24 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 54-11-5 > 0.79 $$$$ OC1OC(CO)C(O)C(O)C1O Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -1.1160 -1.9390 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 -2.8750 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.4290 -0.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6750 -2.1780 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.2420 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.3860 0.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3490 -1.0140 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 0.0520 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.6140 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.6800 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -1.0660 -1.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -1.7420 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 0.7920 0.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1320 0.5220 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 1.9880 0.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 1.8900 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.1160 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6500 1.9290 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 1.6080 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 2.2790 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -0.1130 -0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7440 -0.1410 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 0.0320 -1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 0.6220 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 50-99-7 > 0.74 $$$$ OCC(O)C(CO)O Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 2.8740 -0.6000 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 0.3470 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -0.6240 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 -0.3370 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -1.6470 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 0.3610 0.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4990 0.0880 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 1.6410 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 2.2860 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 0.5200 -0.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4620 0.8330 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.7260 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 -0.5430 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -1.6030 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 -0.9840 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -1.7760 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 1.5930 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.1710 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 149-32-6 > 0.7 $$$$ CC(OC)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 0.9740 0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 1.2560 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4360 1.2670 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 1.2640 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -0.6180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.2520 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.5150 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 0.0540 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 -1.2330 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.1390 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0440 -1.2510 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 79-20-9 > 0.52 $$$$ OC(C(O)=O)(CC(O)=O)CC(O)=O Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.3060 -0.0370 -1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.2220 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -0.3470 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.6060 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -1.8810 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -2.7010 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -2.3040 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -0.6750 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.6810 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -1.6870 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.2330 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.4750 0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 1.9540 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.0770 -0.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 0.8240 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.6000 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.7560 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 1.1060 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.1160 -1.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 1.3550 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 1.3540 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 1 0 0 0 0 3 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 M END > 77-92-9 > 0.51 $$$$ O=P(OCC)(OCC)OCC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 -0.0140 0.0110 1.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 0.0070 0.3590 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -0.8480 -0.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.7700 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -1.6810 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -0.7550 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 0.4420 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.4750 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.4260 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 1.3660 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 1.4530 -0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 2.5460 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 3.4620 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 2.5310 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 2.5320 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 2.4460 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 3.4420 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 1.6790 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.5820 -0.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -1.7600 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -1.7580 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -1.7500 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.9940 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 -2.9520 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -3.9000 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -3.0680 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 78-40-0 > 0.43 $$$$ CC(O)CC Tingjun 3D 15 14 0 0 1 0 0 0 0 0 1 V2000 -0.9740 -1.1920 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.2340 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -1.5460 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 -1.8870 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.2330 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6560 0.2470 -1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.0580 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 0.7170 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 0.8570 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.8930 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 0.9260 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.1190 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 0.0160 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 0.6710 0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -0.8800 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 78-92-2 > 0.43 $$$$ O=C(O)C(O)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -1.6340 -1.4800 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.4630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 0.8090 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.4220 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.8300 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 0.7610 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -1.4260 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 M END > 144-62-7 > 0.38 $$$$ Cc1cc(C)cnc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5190 -0.6960 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3330 -0.0620 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.0080 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.5830 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.0320 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.6660 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7530 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 0.0340 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.6930 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -1.4770 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3590 -0.0170 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 -1.1470 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 1.4250 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 2.0280 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.1350 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.4230 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 2.0260 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 591-22-0 > 0.38 $$$$ Cc(ccnc1)c1C Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.3950 1.4030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 1.7320 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 0.8080 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 2.2850 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 0.6360 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 1.3540 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 2.4390 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 0.6590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 1.1890 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -0.6870 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.3650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.4460 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -0.7710 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 -1.6380 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -1.3030 0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 -1.6120 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -2.6800 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 583-58-4 > 0.36 $$$$ NC(N)=S Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.2770 -1.1350 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -2.0110 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.1080 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 0.0000 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 1.1340 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.1060 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 2.0120 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.0010 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > 62-56-6 > 0.32 $$$$ FC(F)(F)C(O)C Tingjun 3D 12 11 0 0 1 0 0 0 0 0 1 V2000 1.9960 -1.2870 -0.3070 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -0.2050 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.1510 1.4890 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 0.8930 -0.3780 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -0.2670 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1970 -0.3040 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8100 -1.4500 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.9950 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 0.9490 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 1.6500 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 1.5030 -0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 0.6650 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 374-01-6 > 0.3 $$$$ Cc1nc(ncnc2)c2nc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.9400 -0.7460 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -1.7460 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2950 -0.8050 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 -0.1110 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.1940 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -1.0800 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.6030 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.4680 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.9500 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 -1.6530 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 0.3530 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.1930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 2.2500 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.7970 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 1.6950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 1.1750 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 1.8940 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 936-40-3 > 0.06 $$$$ CC(C(O)=O)=C Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -1.0160 -0.9940 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -0.7920 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.5310 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.6550 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2100 0.2640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 0.1820 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.0850 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -1.0000 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.1180 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 1.4850 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.6200 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 2.3880 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 79-41-4 > 0.01 $$$$ CCCCO Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.5650 -0.6540 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -1.1160 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -1.4580 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -0.0590 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 0.2130 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.4080 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4770 0.9340 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3650 0.9870 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 1.6390 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 1.6370 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 0.1130 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 0.7490 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 -0.5590 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 -0.6570 0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.3600 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 71-36-3 > 0 $$$$ NC(CCl)=O Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 0.7640 1.1120 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 1.4780 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 1.7330 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -0.2470 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 -0.7400 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -1.8330 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -0.3980 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -0.1080 -0.6220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 -0.9970 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 79-07-2 > -0.02 $$$$ CC(OCC)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 1.4790 -1.0140 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -1.3240 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -1.4160 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.4240 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 0.4880 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 1.1660 -0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.5090 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 1.1580 -1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.4430 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 0.3340 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.2970 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -0.1140 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -0.3000 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 1.0840 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 141-78-6 > -0.04 $$$$ COC(C)C Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 2.0590 -0.1630 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -0.7050 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 0.9020 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 -0.3440 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -0.6520 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 -0.1340 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -0.1560 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2930 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.3470 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 1.6640 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 1.9740 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.0690 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.0990 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 -0.7710 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -1.0860 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 598-53-8 > -0.06 $$$$ OC(CCl)CCl Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.1590 1.4250 0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 2.2320 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.3490 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.7190 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.0320 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -0.7620 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.8520 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -0.7560 0.8870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.8230 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.7230 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -1.0500 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 -0.4320 0.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > 96-23-1 > -0.11 $$$$ O=C(OC)CC Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6960 1.7420 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.6630 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -0.4970 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.3750 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 0.0800 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -1.3760 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 0.2120 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 0.4450 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 1.4250 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -0.0060 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -0.4130 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 -1.4230 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 0.0200 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -0.4960 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 554-12-1 > -0.14 $$$$ Oc1ccc(O)cc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.7560 0.0000 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0800 0.9160 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 0.0210 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 1.2280 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 2.1830 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 1.2020 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 2.1280 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3830 -0.0220 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 0.0000 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 -0.9160 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -1.2270 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.1830 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -1.2020 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -2.1280 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 123-31-9 > -0.17 $$$$ OC(C(Cl)(Cl)Cl)P(OC)(OC)=O Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -1.5180 -1.8310 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -2.1780 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -0.5400 -0.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1280 -0.7480 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.3320 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 0.5230 1.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.9520 -0.6300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -0.4350 -0.8440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 0.1700 0.6570 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -1.0550 0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -1.6500 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -1.0190 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.8160 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -2.6140 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 1.1840 -0.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 2.0650 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 2.8820 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.5370 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 2.4820 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.7600 2.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 20 2 0 0 0 0 9 15 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 52-68-6 > -0.22 $$$$ CC(C)(C)OC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.5380 0.9840 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 2.0390 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 0.8400 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 0.7890 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 0.0740 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 -1.4040 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -1.6210 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 -1.6950 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 -2.0500 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 0.3270 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 0.1160 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.3660 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -0.2960 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 0.4300 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.0870 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 0.4500 -0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -0.9940 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.5590 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 1634-04-4 > -0.24 $$$$ NC(OCc1ccccc1)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.6570 -0.5720 -1.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1700 -0.3540 -1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.5290 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 0.4450 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.0920 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -0.8270 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.7880 0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.0260 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3240 -0.2510 0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -1.0740 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 -2.1290 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 -0.5470 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -1.1910 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.8000 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 1.2070 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.6240 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 2.6760 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 1.1020 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.7610 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 1.5800 -0.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 20 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 621-84-1 > -0.35 $$$$ Nc1nccs1 Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 2.0710 -0.0980 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -0.9350 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.7630 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.0550 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 1.0610 -0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 0.7720 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0370 1.5860 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 -0.5660 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -1.0200 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 -1.5060 -0.0660 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 96-50-4 > -0.36 $$$$ O=C1NC(CN1)=O Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 2.3260 0.8800 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 0.4870 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.2610 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 2.2680 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.4980 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.9640 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.4720 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -1.4770 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 -0.8210 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -1.5770 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 0.9170 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 9 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 M END > 461-72-3 > -0.4 $$$$ O=C(NC1=O)C(N1)=O Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 1.9340 -1.4520 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -0.7510 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -1.1090 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.0580 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.0010 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 0.0000 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 0.7510 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3760 1.1080 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 2.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 1.4540 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 M END > 120-89-8 > -0.4 $$$$ CC(C)(C)CO Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 0.2560 0.7630 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 0.1010 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.2710 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.5320 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -0.0300 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 0.9530 -1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 1.6730 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 1.5260 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 0.4220 -2.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -1.0070 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.4780 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -1.7360 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.5680 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -0.8410 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -1.4360 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.5390 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -0.0050 -0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3690 0.4000 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 75-84-3 > -0.4 $$$$ OC(c1ccc(N)cc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.1310 0.8700 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 1.4040 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6360 -0.1170 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.0890 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 -1.2820 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -2.2090 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 -1.2740 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -2.2060 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -0.0800 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 -0.1140 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -0.8710 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4050 0.7760 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8920 1.0830 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 1.9930 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 1.0900 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 2.0060 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.9810 0.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 150-13-0 > -0.4 $$$$ Nc1ccccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.3210 0.0040 0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 0.8380 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 -0.8530 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.0020 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -1.2010 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 -2.1490 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -1.2040 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -2.1450 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 0.0000 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -0.0020 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.2070 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 2.1480 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 1.2040 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 2.1520 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 62-53-3 > -0.41 $$$$ CC(C)(O)C(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.5760 1.0890 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 1.2340 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 0.9500 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 2.0080 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 -0.1350 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -0.2950 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 0.5520 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.3830 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -1.2130 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -1.2580 0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -2.0730 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -0.0610 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.0340 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.1980 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.2560 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 1.2100 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 2.1080 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -1.2990 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -2.2160 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.2360 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -1.4010 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 594-60-5 > -0.41 $$$$ CCCCOCCO Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.7510 -1.0480 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -1.4890 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0590 -1.8230 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 -0.7540 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 0.1520 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -0.1650 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.8610 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 0.8780 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 1.7710 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.2420 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 0.0470 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 0.6740 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 -0.7110 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -0.6590 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.1630 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -0.4140 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 1.0950 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 0.4230 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 0.9730 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.9950 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -0.8190 -0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -1.3930 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 111-76-2 > -0.42 $$$$ CC(OCC)OCC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 0.1070 1.6190 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.1370 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 2.4910 0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.9700 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 0.6430 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 1.0860 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 0.4820 -1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.0440 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 0.1190 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.7270 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -1.3940 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9930 -2.0580 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -1.7440 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -1.4840 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -0.6340 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -0.6400 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 -1.6680 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 -0.0160 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.2480 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.8320 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 -0.4080 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 0.8070 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 105-57-7 > -0.43 $$$$ OC(CCI)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.5030 0.2800 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -0.2440 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -0.5090 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 0.1470 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -0.5140 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 1.0540 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 0.5030 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9050 1.1460 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 1.0340 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.2840 -0.5680 I 0 0 0 0 0 0 0 0 0 0 0 0 1.5490 -1.6140 0.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 141-76-4 > -0.43 $$$$ CCCNCCC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.8780 -0.4340 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6220 -0.7420 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.3430 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3970 0.1290 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.4150 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -0.1510 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.2820 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.9260 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.6180 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.5320 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.1010 -1.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -0.6660 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -0.9880 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -1.6940 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 -1.5980 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -0.2800 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -1.0350 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.3670 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.5330 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.1100 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 1.0310 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 1.3090 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 142-84-7 > -0.46 $$$$ CC(CO)CC Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 -0.2440 1.4770 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.9610 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 1.3040 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 2.1890 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.1750 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1110 0.4060 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -0.3690 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 -1.2470 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.3770 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -0.7610 -0.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.0380 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -0.8860 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -1.8360 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.0740 -1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 -0.5050 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.3020 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.3270 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3710 0.3790 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 137-32-6 > -0.47 $$$$ O=C(c1ccco1)O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5060 -0.9780 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -0.0170 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 -0.0430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -1.1080 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -2.1550 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -0.5590 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -1.0910 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 0.8060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 1.6440 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 1.1300 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 1.2390 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 1.1330 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 88-14-2 > -0.48 $$$$ CC(C)(O)CCC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.4160 -0.7310 1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -0.3780 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 -0.5250 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -1.8170 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.0680 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 1.4470 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 1.7190 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 1.8810 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 1.9350 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -0.2900 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.1780 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.7210 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -0.2370 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -1.7480 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.8010 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 -1.5900 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.1150 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 0.4730 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.8270 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 0.2870 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.2760 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 590-36-3 > -0.49 $$$$ CC(C)CCO Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.7590 1.3860 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 1.9990 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.3940 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 1.8740 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -0.0390 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 0.0110 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -0.8270 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -0.8910 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 -1.8450 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.3540 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 -0.7700 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -1.7940 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -0.8540 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -0.1270 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -0.7670 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.8470 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 0.0380 0.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.7180 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 123-51-3 > -0.52 $$$$ CC(OC(C)C)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.0040 0.7860 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.0280 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 1.6490 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 0.5840 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -0.4350 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -0.8940 -0.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.1720 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 0.4110 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 0.7440 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 0.1710 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.3000 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.4650 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 -1.2010 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 -1.8320 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -1.8720 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -0.7180 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -1.0140 -0.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108-21-4 > -0.55 $$$$ CCOC(C)C Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.2300 -0.1810 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.5170 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 -1.1890 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 0.0680 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 -0.0850 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 0.9510 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.6260 -1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.6900 -0.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -0.1320 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.1780 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 1.3060 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 1.3840 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 1.6740 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 1.9770 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -1.0210 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -2.0510 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 -0.6720 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -1.0510 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 625-54-7 > -0.55 $$$$ CCS Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 0.9430 -0.4780 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 0.0700 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -1.1180 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.1160 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 0.5000 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 1.1420 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.1410 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -0.3820 0.1180 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 0.2410 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 M END > 75-08-1 > -0.6 $$$$ CCCCCO Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.0480 -0.4920 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 -1.5550 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7990 0.0840 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.2430 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -0.2310 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -1.1370 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -0.0410 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 0.9510 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4060 1.1110 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 1.8620 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 0.8100 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 1.7060 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.8040 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -0.4150 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.4100 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -1.3510 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.3990 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.0540 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 71-41-0 > -0.6 $$$$ CC(C)N(=O)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -0.5730 -1.2440 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 -2.1800 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 -1.0990 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 -1.3720 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.0730 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -0.2680 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.2590 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 1.2330 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 1.5060 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 2.0780 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 0.0310 0.0530 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7200 0.3200 1.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.1900 -0.7950 O 0 5 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M END > 79-46-9 > -0.62 $$$$ Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 1.0380 2.0870 0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 2.0410 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 2.9410 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 2.2960 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 0.8390 0.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -0.2800 0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -0.4270 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0850 0.4640 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 1.2690 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3260 0.3170 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 1.0120 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -0.7250 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -0.8400 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -1.6220 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -2.4360 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.4750 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -2.1850 0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -1.3290 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -0.8380 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -1.6510 1.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -2.6340 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -1.4460 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7290 0.4150 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 1.3380 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 0.8340 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 2.1790 0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 1.7340 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -2.4800 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 23 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 28 2 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 25 1 0 0 0 0 M END > 83-07-8 > -0.62 $$$$ Oc1ccccc1C Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.5670 -1.6680 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -2.6050 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.9020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -1.5120 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 -2.5920 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -0.7230 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.1910 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8720 0.6660 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 1.2800 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.2720 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 2.3570 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 0.4940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 1.1520 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.2290 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 1.0010 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5390 0.7420 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 95-48-7 > -0.62 $$$$ S=C1NCCN1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.9670 0.0000 -0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.0000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -1.1120 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -2.0550 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -0.7620 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -1.1970 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3250 -1.1630 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 0.7620 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 1.1620 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.1980 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.1120 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 2.0550 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 M END > 96-45-7 > -0.71 $$$$ OCCc1ccccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.4950 0.7920 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 0.9610 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 -0.3860 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -1.2260 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 -0.5870 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.1910 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.0450 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 0.6970 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -0.0550 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 1.1950 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 2.0850 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 1.3150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 2.2860 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6220 0.1920 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 0.2870 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 -1.0540 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 -1.9310 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -1.1780 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 -2.1570 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 60-12-8 > -0.74 $$$$ O=N(=O)CCC Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.0220 1.2710 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 0.0740 -0.0160 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2950 -0.7480 -0.7470 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.5840 -0.4250 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 0.2900 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -1.3790 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 -0.6000 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 -1.1260 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -1.2330 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 0.7180 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.3750 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 0.5350 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.2490 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > 108-03-2 > -0.8 $$$$ CC(C)CC(O)C Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -1.4670 1.2350 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 2.0290 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 0.8340 -1.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 1.7040 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 0.1360 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9410 0.5970 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -0.8620 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -0.3580 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -1.3610 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -1.6320 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 -0.6010 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.4360 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -1.0400 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 0.2650 -0.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3620 1.1540 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 0.6930 1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 1.3320 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -0.5230 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.4030 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.8540 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.0900 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 108-11-2 > -0.8 $$$$ CC(CCCC)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.3680 -0.5120 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.8960 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -1.3380 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 0.0130 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 0.4370 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -0.1660 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 0.6300 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 -0.8500 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -0.9140 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -1.3330 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -1.7690 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.0680 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.6980 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.2530 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 1.1540 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6840 0.8700 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 1.6640 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.8730 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 1.6510 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 591-78-6 > -0.8 $$$$ O=C(O)C(CC)CC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.2050 1.8440 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 1.6040 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 2.5560 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8630 2.2450 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.2400 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.4190 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.4370 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -1.2890 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.2570 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.9340 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -0.1300 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 -1.7490 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -1.3210 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.6470 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 -1.6700 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -0.7000 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -0.1610 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -0.1240 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -0.8400 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 0.8370 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 88-09-5 > -0.81 $$$$ OC(CCCCC(O)=O)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 3.2550 -0.2100 -0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 -1.0670 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 0.7080 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.1890 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 1.0230 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 -0.1510 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 -0.9470 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 -1.3390 -0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 -1.7830 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -0.5710 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 -1.4370 1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.4130 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 0.6650 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 0.7780 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5880 1.5620 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.6330 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -0.6080 -0.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.4720 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 1.6090 -0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 1.8300 0.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 M END > 124-04-9 > -0.82 $$$$ O=C1CNC(CN1)=O Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.6780 0.0080 -0.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 0.0090 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.2430 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.3380 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.1340 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 1.1410 -0.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 1.9810 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -0.0140 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -1.2420 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -1.3160 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -2.1410 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.1420 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.9840 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -0.0170 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 106-57-0 > -0.83 $$$$ CN(C(OC1=CC(CC(C)(C1)C)=O)=O)C Tingjun 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -3.7650 1.0370 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 1.8420 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7790 1.4280 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 0.2210 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.5140 -0.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.4760 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 1.1350 0.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 0.9630 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.9380 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 2.8910 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 1.7590 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.4350 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 0.2330 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 0.5750 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -0.7490 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -1.9620 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 -1.7340 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -2.8200 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -2.2740 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 -0.3580 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -1.1520 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -0.2800 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -1.1520 -1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 -1.4690 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.9900 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 -0.3340 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 2.6900 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.0960 -1.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -0.2870 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -1.2130 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 0.2730 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 -0.5400 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 29 1 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 8 1 0 0 0 0 8 20 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 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 M END > 122-15-6 > -0.85 $$$$ Cc1c(N)cccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.6940 1.3190 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 2.4050 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 1.0560 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 1.0760 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 0.5840 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -0.8250 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -1.6080 -0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -2.5590 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -1.1670 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9210 -1.4550 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -2.5390 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 -0.7150 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.2240 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.6730 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 1.2530 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 1.3190 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 2.4060 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 95-53-4 > -0.85 $$$$ CC(C)C(O)(C)CC Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -1.4120 1.0240 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.0110 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 1.9390 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4900 1.0970 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.2400 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -1.0480 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -0.1490 -1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.6810 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -1.0700 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 0.0170 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -0.6190 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9500 -0.5430 1.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 -0.7690 1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -2.0910 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -2.7530 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -2.2530 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -2.4260 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 0.2410 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.1910 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 0.1770 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 1.7050 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 1.8300 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 2.1380 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 2.2910 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 595-41-5 > -0.85 $$$$ CC(O)(C)C(C)CC Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.2720 0.1890 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -0.5090 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 1.1230 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.3470 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.3480 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.4730 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 0.4130 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -1.7690 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6760 -2.3460 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.7620 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -2.3410 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 0.5890 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4420 0.5050 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 2.0750 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.2620 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 2.7100 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 2.4260 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.2780 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 1.1310 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 0.1900 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -0.9400 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -0.9920 1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -0.8880 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -1.8700 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 4911-70-0 > -0.89 $$$$ CC(O)CCCC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 2.0320 1.0300 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 1.7780 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 1.4290 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.8900 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.2950 -0.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8270 -0.6780 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.2460 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -1.3700 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.1970 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -1.2060 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.1510 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 0.7100 0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.6760 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 1.7500 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.3600 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5740 1.0490 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 0.5310 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.0670 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -1.2850 0.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -1.2170 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -1.7930 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 626-93-7 > -0.89 $$$$ NC(c1cnccn1)=O Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.4070 0.8880 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 0.9340 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 1.7450 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -0.3240 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2960 -0.2600 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4620 -1.4230 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 -2.4090 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 -1.4000 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.1700 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -0.1400 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6220 0.9940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 1.9730 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 0.9810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -1.3910 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 98-96-4 > -0.91 $$$$ OC(C(CO)c1ccccc1)=O Tingjun 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 3.1690 1.0890 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.4660 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 1.0140 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.0820 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1540 -0.1530 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -1.4100 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 -2.2700 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -1.5710 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -1.4150 1.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 -2.2400 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 0.1870 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -0.7810 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.7120 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.5780 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -1.3440 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 0.6060 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 0.7660 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 1.5860 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 2.5160 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 1.3810 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 2.1850 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 1.7570 0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 552-63-6 > -0.93 $$$$ CC(CCCC1)C1=O Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 -1.0440 1.5040 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.3600 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 1.1240 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 2.5820 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.8110 -0.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4540 1.3180 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.9300 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 1.0650 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 1.8490 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -0.2590 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -0.8720 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 0.1010 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 -1.1400 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 -1.9750 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 -0.5740 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -1.6830 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 -2.4750 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8120 -2.1140 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -0.6290 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 -0.9240 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 2 0 0 0 0 M END > 583-60-8 > -0.94 $$$$ NC(NCc1ccccc1)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 3.1810 -1.0560 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -1.1760 1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0340 -1.4150 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 0.1390 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 0.7600 0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 1.6290 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 0.2010 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 -0.7760 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.8730 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5730 0.1060 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.1300 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -2.0430 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.2070 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -2.1690 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.0500 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.1100 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 1.1850 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 2.0920 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 1.2640 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 2.2380 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.6420 -1.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 538-32-9 > -0.95 $$$$ CN(c1ccccc1)C(C)=O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 1.2510 1.6980 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 1.8550 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.1920 -0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 2.1660 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 0.2740 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 -0.0450 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -1.3590 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -2.1910 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -1.6590 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -2.6840 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 -0.6460 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3610 -0.8780 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 0.6650 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 1.4600 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 0.9630 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 2.0060 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -0.7330 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2500 -0.3570 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 0.2850 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -1.2670 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 0.1280 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.8750 -0.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 579-10-2 > -0.95 $$$$ NC(N(N=O)CC)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -2.2570 -0.9010 -0.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -1.8060 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -0.0960 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -0.8830 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 0.3510 0.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.4430 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 1.6420 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.3750 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 1.2880 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.4680 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 0.2710 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 1.1190 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 0.2630 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7620 -0.6440 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.9550 0.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 759-73-9 > -0.96 $$$$ N#Cc1ccccc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 3.6610 0.0020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.0080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -0.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 -1.2160 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -2.1670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.2060 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 -2.1420 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.0060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 0.0160 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 1.2110 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 2.1520 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 1.2060 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 2.1540 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 100-47-0 > -1 $$$$ Oc1cccc(N(=O)=O)c1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.1590 1.7580 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 1.3520 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 0.7510 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -0.5890 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -0.8710 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.5850 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -2.6300 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.2420 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 -2.0340 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 0.1090 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.4710 -0.0110 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3010 -0.4290 -0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 1.6520 0.2170 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1100 1.1170 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.1700 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M END > 554-84-7 > -1.01 $$$$ CCC(C)(C)CO Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.9240 -1.0200 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.9540 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.8450 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.2230 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -1.1340 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -2.0740 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -1.2570 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.0260 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.1300 -1.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 -0.8210 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 0.8870 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 0.4090 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -0.3100 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 -0.3830 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 0.4580 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -1.2660 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 1.3850 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 2.1450 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 1.3070 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 1.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 2.6770 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1185-33-7 > -1.04 $$$$ ClCCCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.6980 -1.2470 -0.1420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6730 0.1260 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 0.0850 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.0360 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.1270 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 1.0380 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 0.0860 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -1.2510 0.1400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 107-06-2 > -1.06 $$$$ CC(CC(C)=CC1=O)(C1)C Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.3440 0.2520 -0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.4980 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 0.3430 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 1.2140 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 -0.1390 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 0.9400 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 1.8450 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.2290 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 0.5090 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.6140 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 2.2150 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 2.2700 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 1.2300 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -0.7750 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -1.0820 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.8630 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -3.0260 0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 -1.5010 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5510 -1.4960 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.2950 -0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.2300 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 0.7170 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -0.4650 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9520 -1.0060 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 78-59-1 > -1.06 $$$$ Oc1ccccc1Cl Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.8490 1.6660 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6710 1.1420 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 0.7720 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.2930 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 2.3680 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 0.4250 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5920 0.8270 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.9570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -1.6310 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.4800 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -2.5550 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -0.6110 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -1.2560 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 95-57-8 > -1.06 $$$$ CCCCCC(O)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.3960 -0.5300 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -1.4340 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -0.2410 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 0.2650 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.7870 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.5800 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7800 -1.1740 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.4610 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 0.1910 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.1990 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 1.1360 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 1.9910 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 1.5560 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.2260 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 0.7940 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 -0.5750 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 -0.3990 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 0.5120 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 -0.0130 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 -1.5960 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 M END > 142-62-1 > -1.06 $$$$ CCCCCCN Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.7030 -0.5500 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -1.4030 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 0.0240 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 -0.9480 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 0.3240 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -0.2760 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.0980 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 1.0110 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 1.6620 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.6780 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 0.0730 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 0.6840 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -0.4710 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 -0.9500 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -1.5530 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3530 -1.6520 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0080 -0.3710 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -1.1980 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 0.1880 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 0.4850 0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 0.8350 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.3090 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 111-26-2 > -1.1 $$$$ CC(CO)CCC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 0.7600 -1.4900 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 -1.9980 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -1.3040 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -2.1860 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.1930 0.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1510 -0.4350 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.3720 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 1.2490 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.3650 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.7760 -0.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -0.0200 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.8650 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 1.7900 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 1.1160 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 0.4680 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 1.2950 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -0.3930 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.1710 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 1.0000 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5270 0.0210 0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 -0.7380 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 105-30-6 > -1.11 $$$$ ClCCOCCCl Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 3.0900 -0.4420 -0.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.3980 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.3160 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2790 1.2030 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.9700 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.6050 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.6240 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.0110 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -0.9800 -0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -1.6350 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -1.6140 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -0.3960 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.1990 1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 0.2920 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 0.5000 -0.4430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END > 111-44-4 > -1.12 $$$$ OC(CC)C(C)(C)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 -0.7140 1.9290 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 2.5590 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.7390 0.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1730 1.0720 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7510 -0.0470 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.8950 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 0.6220 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.5310 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 0.2350 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -1.4340 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.7960 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -0.0020 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 0.8510 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 1.0550 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 0.3400 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 1.8140 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -1.3770 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0850 -1.2850 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.0650 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.8570 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -0.1910 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 0.7430 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.5460 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.9320 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3970-62-5 > -1.15 $$$$ O=C(c1cc(O)c(O)c(O)c1)O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.2160 1.2260 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.2020 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 0.1460 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -1.0700 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -2.0160 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.0440 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -2.1850 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -2.9560 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.1700 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 0.1910 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 -0.7630 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 1.3650 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.5520 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 2.2800 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 1.3710 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 2.3190 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -1.0010 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 -0.7880 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 149-91-7 > -1.16 $$$$ C(Br)(Br) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7960 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.7960 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 -0.8820 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.8820 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > 74-95-3 > -1.17 $$$$ Cc1cc(O)c(cccc2)c2n1 Tingjun 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 3.2060 -1.2270 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -1.6100 -1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -0.5550 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 -2.0660 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -0.5240 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 0.8620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 1.4800 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5470 1.4510 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 2.8280 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 3.1260 0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.6680 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 1.1910 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 2.2580 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 0.3420 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 0.7530 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -1.0330 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -1.6970 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5630 -1.5580 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -2.6370 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 -0.7360 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 -1.3150 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 607-67-0 > -1.2 $$$$ Nc1ccc(C)cc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.0140 0.0020 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -0.8410 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.8470 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.0010 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.1990 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 2.1460 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 1.2020 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 2.1510 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 -0.0030 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.0020 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 0.0620 1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 0.8540 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.9060 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 -1.2070 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0190 -2.1570 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.2020 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -2.1490 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 106-49-0 > -1.21 $$$$ Oc1ncnc2c1ncn2C3C(O)C(O)C(CO)O3 Tingjun 3D 31 33 0 0 1 0 0 0 0 0 1 V2000 5.2410 -0.0260 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6450 -0.8910 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9360 -0.3630 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 -1.6680 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -2.0340 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -3.0890 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -1.2480 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.0360 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 0.5530 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9640 1.9050 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 2.2190 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 3.2160 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.1240 -0.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 1.1850 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8890 2.1000 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.1140 0.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3090 1.4810 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 1.8960 1.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 1.4330 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.3470 1.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4880 -0.8990 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.4790 2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 -1.4300 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7890 -0.7860 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4810 -1.8200 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2720 -0.6460 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -1.2700 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 0.3910 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4650 -1.0670 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 -0.6520 -2.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 0.0590 -1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 9 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 5 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 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 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 16 17 1 0 0 0 0 16 20 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 24 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 31 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 M END > 58-63-9 > -1.23 $$$$ O=C(c(cc1O)cc(O)c1O)OC Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.6080 1.6610 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.5830 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 0.3630 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 1.4770 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 2.4780 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 1.2900 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 2.3820 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 2.0790 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.9260 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 -1.8010 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -1.0850 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -2.3390 -0.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -2.1900 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 0.0130 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -0.1930 -0.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 0.5420 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.5540 -0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 -0.8720 1.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -0.1170 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.8430 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -0.9480 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 99-24-1 > -1.24 $$$$ OCCn1c(N(=O)=O)cnc1C Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0060 -1.4640 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -2.0010 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 -1.8640 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.7600 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 -2.9190 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.0230 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -1.4850 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 -0.9490 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1390 0.3340 0.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 1.3920 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 1.3860 0.2460 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7540 1.8810 -0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 0.9450 1.3160 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1130 2.4050 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 3.3950 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 2.0080 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 0.7610 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.0960 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 0.4240 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -1.0220 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.3480 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M END > 443-48-1 > -1.26 $$$$ O=C(NC(C)=C1)NC1=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.6190 2.5250 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 1.3850 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 1.1170 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 1.9240 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.1480 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -0.2600 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.2920 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 -1.3000 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 0.1510 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -1.2120 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -2.2340 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 0.2870 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 0.4520 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 -1.0140 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -1.9660 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 626-48-2 > -1.26 $$$$ Cc1cc(N)nc(C)n1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.5850 -0.7910 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.1100 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 -0.7300 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.8070 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -0.4180 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.3900 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -2.4470 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -0.9460 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -1.8640 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -2.5450 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -1.3350 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4910 0.3580 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 1.2330 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.6940 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 2.8570 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 3.1770 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 3.1640 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 0.9000 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 461-98-3 > -1.28 $$$$ CNc1ccccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.6340 -0.3650 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.7860 -1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 0.0870 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.1640 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 0.6490 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.5540 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.3210 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.3580 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 2.3930 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 1.0910 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 1.9090 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.2230 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -0.4340 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.2670 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -2.2940 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -0.9940 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 -1.8340 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 100-61-8 > -1.28 $$$$ CCCC(CCC)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -2.9230 0.0100 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.7320 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.6390 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5320 0.6400 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -0.6870 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.3720 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 -1.3070 -1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.2930 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -0.2410 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.0070 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 1.0770 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.3220 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 1.0560 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.1930 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.6740 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -1.2310 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.4110 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -0.0010 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 0.7340 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5950 -0.7470 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 0.5100 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.3060 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 22 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 123-19-3 > -1.3 $$$$ ClC=CCl Tingjun 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 1.6580 -1.2320 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.1600 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 1.0730 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.1580 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 1.0720 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -1.2310 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 156-59-2 > -1.3 $$$$ Cc1c(O)c(C)ccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.4790 -0.7970 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -1.5020 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -1.3430 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -0.1280 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -0.0380 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.6810 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -2.0570 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -2.4430 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 0.0510 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -0.6430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 -1.4000 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 0.0620 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 -1.1200 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 1.4490 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 2.0430 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 2.1000 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0670 3.1860 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2110 1.3640 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 1.8970 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 18 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 576-26-1 > -1.31 $$$$ BrC=CBr Tingjun 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 1.7870 -1.2940 -0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 0.1800 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.1140 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 0.1790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 1.1140 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -1.2940 -0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 590-12-5 > -1.32 $$$$ CCCOC(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.4710 -0.9270 0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 -1.1130 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -1.6970 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -1.0370 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.4690 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.5470 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 1.2030 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.8120 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 1.8330 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.7900 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -0.1110 -0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 -0.1500 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -0.4120 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 1.1740 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.5170 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6830 1.0810 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 1.9610 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -1.2670 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -1.0680 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -2.2170 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 -1.3890 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 627-08-7 > -1.34 $$$$ CNC(NCCSCc1c(C)[nH]cn1)=NC#N Tingjun 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 -4.2510 -1.5920 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -2.1850 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 -2.2880 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1380 -1.0290 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1610 -0.6880 -1.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3530 -0.2040 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 0.2160 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 -0.3010 0.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.4050 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 -1.4650 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.8560 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 -2.2750 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.1120 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -1.9900 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -0.8320 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 0.2890 1.9040 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.1090 1.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 0.9480 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 -0.7990 2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.0750 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.0090 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 2.3320 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 2.8900 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 2.9360 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 2.2110 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 0.4700 -1.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 0.8900 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 -0.7420 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7900 -1.3700 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 -1.0140 0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 1.4500 -0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.3580 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 3.1550 0.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 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 30 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 31 32 1 0 0 0 0 32 33 3 0 0 0 0 M END > 51481-61-9 > -1.35 $$$$ C=CCCl Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.3510 -0.4190 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 -0.9170 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -0.1410 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 -0.1720 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -0.4740 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 0.5080 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.3980 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 0.8080 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.5910 -0.0180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 107-05-1 > -1.36 $$$$ Nc1ccc(cc1)S(N)(=O)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.3770 0.1350 -0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 0.2770 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 -0.7850 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.1950 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.9950 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 -1.9580 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.9530 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -1.8890 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.2880 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 1.4880 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 2.4470 0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 1.4340 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 2.3500 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 0.3180 -0.1380 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -1.0990 0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -0.9570 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -1.8440 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 1.4210 0.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 0.1260 -1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 14 19 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 63-74-1 > -1.36 $$$$ O=C(O2)c1ccccc1C2=O Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 2.2700 -2.2820 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -1.1310 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 0.0040 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.6870 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.4160 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6400 -2.5020 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -0.7060 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 -1.2450 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.7010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.2380 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 1.4150 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 2.5020 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 0.6870 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8670 1.1360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2610 2.2880 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 M END > 85-44-9 > -1.39 $$$$ Cc(cc(O)cc1)c1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 1.2670 -1.7830 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8130 -1.7940 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -2.7650 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.6590 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.6750 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -1.0000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -2.0430 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.0080 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -0.2910 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -1.2550 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 1.3450 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 2.1220 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.6810 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 2.7310 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 0.6840 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 1.0920 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 2.1580 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 0.8990 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 0.5440 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 95-65-8 > -1.41 $$$$ CC(Cl)C Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.2580 -1.2630 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.3170 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2820 -1.2930 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 -2.1650 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.0040 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.0050 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1510 -0.0220 -0.0960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2260 1.2690 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 1.3030 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 2.1570 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 1.3410 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 75-29-6 > -1.41 $$$$ Oc1ccc(C(O)=O)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 3.2700 0.1350 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.7840 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 0.1070 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -1.1040 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -2.0560 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -1.0940 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 -2.0400 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 0.1220 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 0.1800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 -1.0270 -0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 -0.8410 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 1.2070 0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 1.3320 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6880 2.2840 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 1.3230 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.2540 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 99-96-7 > -1.41 $$$$ CC1(C)C(C(O)=O)CCC1(C)C(O)=O Tingjun 3D 30 30 0 0 1 0 0 0 0 0 1 V2000 -0.6150 -1.3610 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -2.0280 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.6140 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.9750 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 -0.7180 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 -1.8700 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -2.6230 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -2.3720 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -1.5310 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 0.0130 0.8360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7890 -0.5150 1.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 0.1650 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 1.2500 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.2000 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -0.6010 -0.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 1.3510 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 1.2390 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 2.1390 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3370 1.7270 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 2.2170 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 2.4760 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 0.4320 -0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6250 0.6170 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 1.4740 -2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 0.7920 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 -0.2540 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 0.2300 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 -0.9460 -0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 -0.9300 -0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.0160 0.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 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 27 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 28 1 0 0 0 0 27 30 2 0 0 0 0 28 29 1 0 0 0 0 M END > 124-83-4 > -1.42 $$$$ CN(C2C1CC5C(C(c4c(C5(O)C)cccc4O)=O)=C(C1(C(C(C(NCN3CCCC3)=O)=C2O)=O)O)O)C Tingjun 3D 71 75 0 0 1 0 0 0 0 0 1 V2000 -1.7310 3.1450 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 3.1140 -2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 2.2900 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 4.0280 -1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 3.1820 -0.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.9460 -1.2820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2330 1.7160 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 0.7220 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3930 -0.0260 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.4230 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 -1.3730 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -0.2390 -2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 -0.3350 -0.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7540 0.1160 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.6350 0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7130 0.6890 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -0.2270 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 -1.4390 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 -1.7030 -0.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4780 -2.5820 -1.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 -3.0080 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -2.3570 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -3.3660 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -2.4710 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 -1.8000 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 -2.3100 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -3.2560 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5250 -1.9500 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2460 -2.6260 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9330 -0.7000 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9720 -0.3970 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 0.1510 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3680 1.4280 0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8130 1.8000 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 1.4100 2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2660 1.2530 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 1.0280 1.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3380 2.0590 1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 2.0630 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 1.6880 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9570 0.6310 1.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5320 0.8440 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -0.6950 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -1.2040 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 -0.5960 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -1.4460 0.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1100 -2.7090 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -3.2610 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -2.5620 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 -3.4750 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2550 -4.5540 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7690 -3.3020 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3900 -2.9160 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -3.6930 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2600 -2.5000 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 -1.8300 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2160 -2.2420 2.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2920 -0.9930 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7200 2.2470 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 2.0540 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.9410 -2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 2.4550 -2.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 2.7110 2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -0.0750 1.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.0880 2.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 2.0100 2.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 2.4730 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 4.4220 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 4.4100 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 5.2960 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 4.5950 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 68 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 37 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 19 1 0 0 0 0 15 36 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 35 2 0 0 0 0 17 18 1 0 0 0 0 17 32 2 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 63 2 0 0 0 0 39 60 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 59 2 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 56 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 68 71 1 0 0 0 0 68 70 1 0 0 0 0 68 69 1 0 0 0 0 M END > 751-97-3 > -1.42 $$$$ CC(CC(C)C)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.2550 -0.8370 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.5900 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.7200 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -1.8740 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7220 0.0830 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -0.2260 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 0.4110 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 -1.2610 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -0.0250 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -0.6450 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 1.4340 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.1110 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7230 1.5740 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0260 1.7430 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -0.4700 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 0.1330 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -1.5200 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -0.3740 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 1.0530 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 108-10-1 > -1.42 $$$$ O=C(C1CCCCC1)O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 2.0080 1.2150 -0.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 0.3190 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7860 0.1470 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.1820 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.2080 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -2.0380 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.3430 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -1.3200 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.7680 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5450 -2.0180 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 0.0150 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 0.4550 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.1550 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 0.9980 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 1.9280 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 0.5770 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.3060 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 2.2170 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 1.5540 1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.6450 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -0.4180 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 M END > 98-89-5 > -1.45 $$$$ S=C(NCC)NCC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -0.3230 -2.9790 0.4450 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.4430 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -0.3800 -0.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 0.4110 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -0.3990 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -0.6040 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 -1.1980 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 0.9340 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 1.7530 -0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 0.9400 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 1.1320 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1980 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -1.9880 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 0.0420 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -0.2340 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 0.5220 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.9900 0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.3000 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 0.5120 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.8870 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 105-55-5 > -1.46 $$$$ NC(OCCCCC)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 3.4120 -0.7330 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -0.6320 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2070 -1.6120 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.4180 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 0.2700 -0.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -0.7710 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 -0.8480 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -1.7490 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 -0.4450 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.2710 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -0.3860 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.8850 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 1.0740 1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 1.7060 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 0.9600 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 1.9500 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5080 0.8800 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.0990 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -0.0630 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.0630 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6020 -1.1050 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 1.5070 0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 22 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 638-42-6 > -1.47 $$$$ FC(F)(c1cc(N)ccc1)F Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -3.2460 -0.7390 -0.5830 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 0.2090 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 0.3210 1.3000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1230 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 0.8990 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.9380 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 0.6010 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.6280 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 2.5230 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 1.3630 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 -0.7350 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -0.9860 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.7610 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 -2.7980 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -1.4580 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 -2.2670 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 1.3830 -0.5870 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 98-16-8 > -1.47 $$$$ CCC(O)CCCC Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.9190 -0.8860 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -1.7300 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -0.0420 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -1.1650 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -0.5510 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.2540 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -1.4620 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.5690 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4730 0.3120 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 1.7740 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.6610 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 0.8840 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 1.7990 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.1450 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -0.2290 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 0.1250 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -1.0950 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.6970 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 -1.4890 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -1.1520 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 0.4110 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.8960 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.0000 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.1750 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 589-82-2 > -1.47 $$$$ O=C(NC=C1)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2960 -1.2780 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.6820 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.6860 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.1860 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 1.3760 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.4590 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 0.7430 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.2590 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 -1.3330 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.3400 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.7270 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 -1.3500 -0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 66-22-8 > -1.48 $$$$ C=CCBr Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.0900 -0.9010 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.0400 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -1.7490 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4910 0.2760 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.0690 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 0.6610 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.4020 0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 1.0890 -1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.8050 0.0750 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 M END > 106-95-6 > -1.5 $$$$ c12ccccc1scn2 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 0.6070 0.6270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 1.3620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 2.4470 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 0.6860 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 1.2520 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -0.7050 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.2140 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -1.4570 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 -2.5420 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.7680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -1.4090 0.0050 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 0.1860 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 0.3740 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 1.1610 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 M END > 95-16-9 > -1.5 $$$$ CCCC1NCCCC1 Tingjun 3D 26 26 0 0 1 0 0 0 0 0 1 V2000 3.1430 0.1430 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 0.0180 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4110 1.1970 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0640 -0.4480 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -0.3170 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.3600 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -0.3030 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 0.5660 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 0.2100 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 1.5830 1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 0.6340 -0.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6150 1.1060 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 1.5370 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 2.2850 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.8770 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.5460 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 0.7250 -1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -0.4580 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.2860 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -0.9060 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -1.4390 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -1.9830 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 -2.1980 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.7400 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -1.3930 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 -0.5980 -1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 458-88-8 > -1.5 $$$$ Clc(cccc1)c1N Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.4120 1.5520 -0.0410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 0.8230 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 1.6620 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 2.7420 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.1110 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 1.7580 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.2740 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -0.7060 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -1.1080 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -2.1840 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -0.5750 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8170 -1.4350 -0.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.0030 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -2.3630 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 95-51-2 > -1.52 $$$$ O=C1C(C)=CNC(N1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0190 2.1450 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 1.2040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -0.2020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.4450 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6580 0.0430 0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 -1.5130 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.0470 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -1.1690 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 -2.2240 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -0.8830 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 -1.6330 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.3880 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 1.3850 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 2.3340 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 0.6160 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 M END > 65-71-4 > -1.52 $$$$ BrC(Cl)Cl Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -1.8130 -0.0020 0.4360 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.0000 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.0010 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 1.4580 0.4530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -1.4560 0.4530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > 75-27-4 > -1.54 $$$$ NS(=O)(c1ccccc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.5070 0.0490 1.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 -0.0930 1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0160 0.9190 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -0.0700 -0.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.1580 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -0.0630 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.2730 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -2.2250 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.2610 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3290 -2.1970 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -0.0480 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -0.0430 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 1.1570 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 2.1000 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 1.1540 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 2.1000 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 -1.3640 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 17 2 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 98-10-2 > -1.56 $$$$ CC(Br)C Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.2660 1.2650 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.3510 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 1.2650 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 2.1650 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 0.0040 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 0.0060 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 0.0160 0.0800 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -1.2670 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -1.2960 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -2.1560 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -1.3530 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 75-26-3 > -1.59 $$$$ NC(NC(C(N1)=O)NC1=O)=O Tingjun 3D 17 17 0 0 1 0 0 0 0 0 1 V2000 1.4970 0.2090 -1.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 0.0640 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 1.1730 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -0.3310 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -0.0700 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.5380 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 0.1240 1.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3820 0.3740 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 1.1800 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 0.6200 -0.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 1.0720 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 2.3090 -0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.0250 0.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 -1.9630 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 -0.7080 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -1.4960 -0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9930 -0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 M END > 97-59-6 > -1.6 $$$$ CCI Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6460 -0.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -1.1280 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 -1.1220 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -0.0320 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 0.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.2320 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 1.2310 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -0.2920 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 75-03-6 > -1.6 $$$$ CCC(C)(O)CCCC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 -1.7680 -1.8940 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -2.5630 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 -1.8530 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 -2.3630 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.5250 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.2460 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -0.6220 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 0.6460 0.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7730 0.8680 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.0080 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6550 1.0900 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 1.7360 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.8170 0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 2.6030 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.6210 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 1.5840 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 0.6290 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 -0.4980 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -0.3590 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.4670 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 -0.5830 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -1.4250 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -0.8260 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.6680 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 0.8940 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 0.5210 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.5380 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 5582-82-1 > -1.6 $$$$ OC(C(N)Cc1ccc(O)c(O)c1)=O Tingjun 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 1.7940 1.5730 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 2.5280 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 1.0230 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -0.4890 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7320 -0.8420 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4200 -1.1030 -0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -0.7620 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3300 -2.1130 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -0.8630 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 -1.9320 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -0.3420 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -0.5670 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 -1.5530 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -2.5500 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 -1.2680 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -2.0370 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 0.0060 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 0.2640 -0.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 1.0700 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 0.9900 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 2.2480 0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9170 2.8140 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 0.7100 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 1.4760 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 1.7190 0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 23 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 59-92-7 > -1.6 $$$$ CC(c1ccc(N)cc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.0210 0.9170 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0220 1.5850 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 0.6270 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 1.4300 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -0.3190 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -0.2410 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -1.4360 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -2.3880 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -1.4140 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -2.3540 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 -0.2050 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -0.2130 -0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -1.0180 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 0.6610 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 0.9750 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 1.9140 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.9660 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.9050 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -1.3930 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 99-92-3 > -1.61 $$$$ CC(CC(C(C)(C)C)=O)=O Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.7650 0.9830 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.6490 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 1.1410 1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 1.9190 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -0.0650 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.3070 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -0.5330 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.1010 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 0.8020 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.2000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.6550 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -2.0560 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -2.3110 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -1.7430 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.1380 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 0.8780 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.7920 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -0.4470 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 0.2450 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.2150 2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.4000 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.2700 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2110 2.0140 -0.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 -1.1840 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 7307-04-2 > -1.63 $$$$ C#CCCC Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -2.5670 0.5190 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 1.1180 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -0.1590 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -0.9890 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 -1.0760 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.0030 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 -0.4370 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 -1.1740 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -0.2840 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3210 0.8690 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 0.7490 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 1.2070 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.6580 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 627-19-0 > -1.64 $$$$ O=C(OC)NS(c1ccc(N)cc1)(=O)=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.5520 -0.9990 -1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -0.3360 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 -0.8390 0.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -2.2440 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -2.7950 0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -2.4980 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -2.5260 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.0510 -0.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 1.4360 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 2.0260 0.2890 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 1.2920 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.5820 -0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 2.3260 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.8690 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 1.0830 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.1510 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -0.8900 -0.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 -0.9740 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.7930 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -0.3270 1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.0510 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 0.3840 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 0.1880 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 3.3330 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.8510 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 2 0 0 0 0 10 25 2 0 0 0 0 11 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 3337-71-1 > -1.66 $$$$ O=C(OC)c1ccccc1C(OC)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 0.6960 1.8720 -1.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.4450 -0.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 2.1910 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 1.8160 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 2.7250 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 1.3610 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 1.1440 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 0.0460 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.8170 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -0.4400 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 -2.1800 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 -2.8510 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -2.6850 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4830 -3.7480 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -1.8260 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -2.2400 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.4530 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 0.4440 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -0.1710 -0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 0.5690 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 1.5840 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 0.6270 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 0.0230 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 1.5630 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 131-11-3 > -1.66 $$$$ O=C(c1ccccc1)NCC(O)=O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -0.1750 -2.7180 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -1.6480 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -0.5810 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.6480 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 0.8530 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 1.6120 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 2.5710 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 1.3390 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 2.0840 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 0.1020 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -0.1140 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.8610 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2210 -1.8300 -0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4160 -1.4580 -0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -2.2360 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3030 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5850 -0.6990 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 0.3510 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 0.5160 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 0.1290 1.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 0.7700 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 1.4720 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 M END > 495-69-2 > -1.68 $$$$ NCC(CC)CCCC Tingjun 3D 28 27 0 0 1 0 0 0 0 0 1 V2000 2.1120 1.9750 -0.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 2.1880 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 2.8710 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 1.2770 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 1.0230 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 1.9740 0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 0.0120 -0.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0380 0.3300 -1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.9630 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.8450 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -0.4950 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -1.4280 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -1.9370 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 -2.1380 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.5930 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 -0.7200 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 -1.6510 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.0250 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 0.0780 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 -0.5710 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 0.9050 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 0.6430 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 1.1850 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 1.3830 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -0.4200 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.1530 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 0.0440 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -0.9510 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 104-75-6 > -1.71 $$$$ Tingjun 3D 33 33 0 0 1 0 0 0 0 0 1 V2000 -3.2850 2.0620 0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 1.5720 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0390 0.2460 0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.0910 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.7270 0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 -1.5270 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -0.2580 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -1.2930 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -1.7650 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -2.0450 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 -0.5070 -1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 2.3920 0.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7600 2.5480 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2210 1.6220 0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 1.2200 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 0.1590 -1.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -0.1720 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -0.6790 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 -1.9490 -0.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -2.2420 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6980 -2.8860 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -3.8780 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -2.5550 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 -3.2890 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -1.2780 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -1.0110 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -0.3420 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.6470 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 1.6820 -1.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 3.7740 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 3.7280 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 4.4080 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 4.2630 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 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 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 29 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 27 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 31 1 0 0 0 0 M END > 16118-49-3 > -1.83 $$$$ C12OC(C(Cl)(Cl)Cl)OC1(C(C(O2)C(O)(CO))O) Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 0.6920 0.7780 1.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3020 1.4100 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 0.3790 1.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 0.6660 0.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3550 1.5950 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -0.4580 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.0500 -1.3800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -0.8130 1.3820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -1.9710 -0.5800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.9590 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 1.4800 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8330 2.5670 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 0.9970 -0.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4510 1.0090 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.4380 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1670 -1.0220 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.3700 0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 -1.1980 -0.5290 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3410 -0.9840 -1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.6120 -0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -2.8200 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.8840 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.4840 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -1.1370 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 0.4960 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 0.6000 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.8640 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 1.3380 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 15879-93-3 > -1.84 $$$$ CCCCCCCN Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 3.2630 -0.4140 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -0.1140 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 -1.3360 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -0.6330 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.6940 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 0.8860 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.6180 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 0.4040 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.2950 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 0.2550 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -0.8130 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.9340 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.7200 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -0.7620 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.6720 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -0.8100 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.4660 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.3780 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 1.3680 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.6780 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 1.5850 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 0.8370 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.4470 -0.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 -0.5750 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -0.2340 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 111-68-2 > -1.85 $$$$ O=C(OC)c1ccccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.0540 -2.0050 -0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 -0.8910 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 0.1050 0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 1.4140 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 1.9700 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 1.9430 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 1.3650 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -0.6010 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.9550 0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -1.4070 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -0.7340 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 -1.0110 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 -0.1620 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 0.0070 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.1850 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 0.6230 -2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -0.0460 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 0.1990 -2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 93-58-3 > -1.85 $$$$ CC(CC2C1(C)C)(CC2)C1=O Tingjun 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -2.2880 1.6430 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1280 1.2240 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 2.0760 0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 2.4620 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 0.5870 0.0680 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7080 -0.1600 -1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -0.7900 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 0.4880 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -0.8430 0.0230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1900 -0.6960 1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 0.0280 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 -0.1420 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -0.0160 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 -1.1330 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 0.6110 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 0.1840 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -0.0430 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 1.2060 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 -0.4990 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -0.7980 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -0.6760 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 -1.0690 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 -1.9510 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -2.5940 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 -2.5690 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 1.1700 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 2.2990 0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 2 0 0 0 0 M END > 4695-62-9 > -1.85 $$$$ ClCCCBr Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.0430 -1.1400 -0.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -0.2430 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 -0.9660 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 0.3700 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 0.6520 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 1.2490 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 1.3660 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.0680 -0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 0.6570 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.7200 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -1.1580 0.3100 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 109-70-6 > -1.85 $$$$ C=CC=C Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.5270 -0.4460 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.4650 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.3180 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 0.6210 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.6080 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.6210 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 1.6080 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.4470 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -1.4630 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -0.3190 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 106-99-0 > -1.87 $$$$ O=C2C=Cc1ccccc1O2 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.7090 0.9550 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 0.5070 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 -0.9440 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -1.5670 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 -1.4710 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -2.5460 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -0.5940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.0820 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 -2.1500 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -0.1850 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 -0.5600 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 1.1930 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 1.8890 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 1.6850 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 2.7550 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 0.7870 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.3260 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 91-64-5 > -1.89 $$$$ O=C(c(cccc1)c1Cl)O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.7070 0.5290 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.1690 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 0.0530 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 1.2380 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.2020 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 1.1820 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 2.0990 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1770 -0.0530 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -0.0960 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -1.2330 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -2.1870 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -1.1830 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -2.6690 0.2350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -0.0970 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.0450 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 118-91-2 > -1.89 $$$$ O=N(c(cccc1)c1NC(C)=O)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 0.4860 -2.9540 -0.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4580 -2.2880 -0.0210 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3490 -0.8270 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -0.1000 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -0.5990 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 1.2890 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.8570 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.9450 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2680 3.0310 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 1.2210 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.8020 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -0.1790 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.9440 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9550 -1.9450 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.6730 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.6840 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 1.3600 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 0.5870 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 1.0840 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 -1.5790 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 -2.7750 0.4100 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 2 1 M CHG 1 21 -1 M END > 552-32-9 > -1.91 $$$$ ClC(CCl)CCl Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -0.2250 2.0630 0.6340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 0.4980 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.7010 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2610 0.0500 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -0.8510 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.8230 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.3380 1.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.5640 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.5350 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.6920 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -0.1550 0.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 96-18-4 > -1.92 $$$$ Nc2cccc1ccccc12 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -1.7640 -2.1310 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -2.2810 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1330 -2.7890 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -0.7870 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3130 0.2170 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -0.0470 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9650 1.5640 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 2.3240 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 1.9350 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 2.9930 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.9620 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 1.3530 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.4060 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.4020 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 0.7150 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 -0.9500 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -1.6920 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 -1.3560 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 -2.4220 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -0.4170 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > 134-32-7 > -1.92 $$$$ Cc2nc1ccccc1c(C)c2 Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -3.1400 -1.5250 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 -1.6800 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9180 -0.9340 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -2.4990 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -0.8330 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 -1.6290 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 -1.0520 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -1.8770 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -2.9550 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 -1.3560 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -2.0240 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 0.0200 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 0.4310 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 0.8720 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 1.9440 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.3540 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 1.1700 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 2.6750 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 3.0140 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 3.1340 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 3.0440 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 0.5560 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6340 1.1520 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 22 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1198-37-4 > -1.94 $$$$ Nc1ncnc2c1ccn2C3OC(CO)C(C3O)O Tingjun 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 4.2540 -1.0290 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 -0.2670 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -1.7540 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -0.6650 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -1.5140 -1.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -1.2240 -1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.9090 -2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.2100 -1.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.6250 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 0.5090 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5670 1.6550 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.9030 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 2.3610 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 3.2390 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 1.6340 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 1.6710 0.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1560 2.7020 0.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 0.8230 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -0.4940 0.6160 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4740 -1.0030 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 -1.3010 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.5330 2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.7360 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7310 -2.5140 0.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -3.1070 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 -0.3180 -0.8040 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5240 -1.0280 -1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 1.1360 -1.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1760 1.2470 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.8650 -1.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 1.1600 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.5120 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5970 -1.4100 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 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 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 26 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 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 M END > 69-33-0 > -1.95 $$$$ Cc2nc1ccccc1[nH]2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.2450 -0.0780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6350 -0.4670 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.9460 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.6870 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -0.1370 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -1.2300 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 -0.7930 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -1.5340 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.6180 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -0.8430 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -1.4010 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 0.5540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6630 1.0640 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 1.3090 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 2.3930 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 0.5950 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 0.9870 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 1.9420 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 615-15-6 > -1.96 $$$$ COc(cccc1)c1O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.4600 0.5400 0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 0.2530 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 1.6280 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.2100 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -0.1030 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -0.0180 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.1950 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 2.1300 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 1.1980 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 2.1350 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -0.0020 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 0.0070 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.2150 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 -2.1510 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -1.2140 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -2.4120 -0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -2.1810 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 90-05-1 > -1.96 $$$$ C(Cl)=C(Cl)Cl Tingjun 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -0.5480 0.4450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 1.5290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.1570 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -2.0180 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 0.4930 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 79-01-6 > -1.96 $$$$ Fc1ccc(F)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.7180 0.0010 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -1.2150 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -2.1490 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 -1.2130 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -2.1450 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.0010 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.0010 0.0040 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 1.2140 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 2.1460 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.2140 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 2.1460 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 540-36-3 > -1.97 $$$$ CC(C)=CCCC(C)(O)C=C Tingjun 3D 29 28 0 0 1 0 0 0 0 0 1 V2000 3.1630 -1.2170 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1620 -0.8770 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -1.7200 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 -1.9650 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.0570 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 0.6500 -1.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 1.2870 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.0750 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 1.2660 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 0.2740 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -0.3120 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 1.4100 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 1.8530 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 2.2160 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.0260 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 1.9580 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 0.5190 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 0.1880 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7600 0.9260 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.9300 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 0.4070 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.0250 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 0.0650 -1.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7520 -0.5170 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -1.2030 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.3250 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -2.2780 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -2.2230 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -3.2300 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 78-70-6 > -1.99 $$$$ O=S(NC(N)=N)(c(cc1)ccc1N)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6720 -1.6710 1.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -1.5720 -0.1810 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 -0.2280 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.3530 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 0.9040 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 1.0780 1.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 0.2010 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 1.7180 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6010 1.6750 -0.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7540 2.4720 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.0920 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 -0.0310 -1.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 0.3750 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 0.6090 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 1.4930 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 -1.5680 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -2.3800 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.9230 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.2480 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.1780 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 0.9950 0.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 0.5040 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 1.5240 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -2.6620 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 57-67-0 > -1.99 $$$$ O=C(CC(CC2)C1(C)C)C12C Tingjun 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 2.8700 -0.3060 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 0.1030 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 1.2520 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 1.0100 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 2.1680 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 1.2870 0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9040 1.8570 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 1.8270 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 2.0800 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 2.7300 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 0.6520 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 0.3400 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 0.9360 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 -0.2040 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -0.4420 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.0670 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.0410 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -1.5130 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -1.0460 1.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.0670 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.6600 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -2.0890 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5670 -0.4350 -0.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7750 -1.8410 -1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 -1.8760 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.5540 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 -2.1820 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 23 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 76-22-2 > -1.99 $$$$ CCCCCC(OC)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 2.9470 0.1620 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.2390 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -0.6670 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.8390 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 0.9070 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 1.7030 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6650 1.4070 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 0.0050 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 0.6240 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -0.6890 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 -0.8180 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.3920 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -1.5600 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -0.0130 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -0.6790 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 0.5350 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6500 1.0020 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.5640 -0.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -0.7210 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -0.8310 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 -0.7830 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 -1.5240 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.1690 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 23 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 106-70-7 > -2 $$$$ CC(CCl)C Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.6340 -1.2540 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -1.3070 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.1610 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -1.2670 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -0.0010 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.0010 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -0.0190 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 0.8500 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -0.9150 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.0010 -0.6460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.2720 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 1.3130 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.3220 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 2.1660 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 513-36-0 > -2 $$$$ Fc1cc(F)ccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3530 -1.3410 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -0.6720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.3800 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -2.4640 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -0.6710 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.3380 -0.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.7210 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.2510 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.4210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 2.5070 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.7190 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.2480 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 372-18-9 > -2 $$$$ C=C(C=C)C Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 0.5900 1.4470 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 2.1690 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 1.8510 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 0.1230 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -0.4500 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -1.3490 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0960 0.0280 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 0.9090 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -0.4590 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.8710 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.3810 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -1.5780 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 -1.4380 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 78-79-5 > -2.03 $$$$ Oc1c(OC)cc(C(O)=O)cc1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.5040 1.7580 -0.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.9460 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.3030 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -0.0660 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.8820 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0720 -2.0370 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -2.7530 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -2.5340 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -1.7490 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.5260 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -1.5760 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 0.3970 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -0.0050 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -1.3330 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 -1.4550 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 0.7710 -0.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.7630 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 2.4790 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 2.2220 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 3.2770 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 19 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-34-6 > -2.05 $$$$ CC(C)=CCCC(C)=CC=O Tingjun 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 -2.3970 -1.9780 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8860 -2.1970 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -2.7700 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -2.0250 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 -0.6330 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -0.2520 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 -0.0240 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 -1.0770 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.6210 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.1370 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.2400 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.5030 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3430 2.0470 -1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 2.0870 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.4780 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 2.5070 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 1.1290 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 0.6460 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 1.1080 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 2.2050 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 0.8100 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 0.7200 -1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -0.3970 0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -0.6280 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -1.3400 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.8830 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.5530 -0.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 M END > 5392-40-5 > -2.06 $$$$ O=C(N1)NC(C(CC=C)(CC=C)C1=O)=O Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 3.6440 -1.6410 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.1830 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -1.5630 0.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -2.3380 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.3330 -1.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 -0.1730 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 -0.0380 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.2250 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -0.4830 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 0.2540 -2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -1.4540 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 -0.4250 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.3080 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 -0.5120 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 -0.6680 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -0.4520 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.1060 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 1.9270 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 1.0870 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8610 1.4820 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 0.9310 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 2.4770 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 3.0790 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5190 2.7120 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.4240 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 -2.2260 0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.3940 -2.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 25 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 27 2 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 2 0 0 0 0 M END > 52-43-7 > -2.06 $$$$ Cc1cccc3c1n2cnnc2S3 Tingjun 3D 20 22 0 0 0 0 0 0 0 0 1 V2000 0.5220 2.1770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 2.4490 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 2.4590 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 2.7680 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 0.7030 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 0.2610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.9890 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -1.1030 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -1.4040 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -2.0760 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 -3.1310 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.6610 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -0.2890 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -0.1480 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 0.8530 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 1.9080 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.3290 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -1.0570 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.3020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 -2.7260 -0.0070 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 41814-78-2 > -2.07 $$$$ BrCCCBr Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.2850 -1.0420 -0.3550 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -0.1610 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 -0.9370 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.4870 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5430 1.3150 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 1.3200 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.1580 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5940 0.4940 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -0.9320 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.0440 0.3520 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 109-64-8 > -2.08 $$$$ CNC(ON=C1C2C(C#N)CC(C2)C1Cl)=O Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 4.5660 0.4420 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 0.5250 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.6100 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7660 0.8870 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 1.1640 0.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 1.9780 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 1.0980 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 0.0590 -0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 0.2420 -1.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -0.3920 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -0.0990 -1.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9160 0.2230 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 0.8800 0.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2890 1.6290 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 1.5950 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 2.1750 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1540 -0.0510 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 0.3040 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -0.1390 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -1.4100 0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9210 -2.2530 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 -1.4140 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -2.2640 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.3740 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -1.3180 0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4420 -0.9010 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 -2.8680 -0.1400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.8930 0.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 28 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 15271-41-7 > -2.08 $$$$ CCSCc1ccccc1OC(NC)=O Tingjun 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -3.9410 -1.8120 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -2.3270 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 -2.5150 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 -0.9680 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -1.3560 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -2.2220 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1230 -0.6990 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8590 -0.4500 1.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.1410 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1190 0.3440 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6280 -1.1060 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 0.7420 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 2.0920 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.5030 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 2.9170 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 3.9580 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 2.4050 -1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0450 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 1.0730 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 0.6880 -1.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 0.2560 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.0900 -0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.4700 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3260 -0.8760 0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -1.1980 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 -0.0240 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 -0.2590 2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -0.1870 2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 1.0180 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.3410 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 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 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 29973-13-5 > -2.09 $$$$ Nc1ncc(Cc2cc(OC)c(OCCOC)c(OC)c2)c(N)n1 Tingjun 3D 46 47 0 0 0 0 0 0 0 0 1 V2000 3.8270 2.7930 -0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 3.4530 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.9550 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 1.5400 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.3100 0.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 0.0900 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -0.0420 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -0.9100 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 -2.1510 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -2.2970 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -3.0490 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.9650 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 -2.3990 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -3.0540 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -1.8570 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.1860 -1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -3.4790 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -4.2600 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -3.6990 -2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -3.4800 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -0.8550 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8680 -0.1440 0.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 0.3710 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 0.4990 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -0.3310 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 1.7100 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 2.0370 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6290 1.5940 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 2.7410 -0.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 3.3630 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 3.8300 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 4.1400 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 2.6390 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.5340 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 0.3800 2.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 1.6790 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.9340 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.4090 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 1.7400 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -1.1050 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -0.7900 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -0.5680 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1720 -1.4630 -1.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -2.3000 -1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.9470 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.6570 -1.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 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 42 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 40 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 21 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 34 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 40 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 46 2 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 M END > 53808-87-0 > -2.1 $$$$ C1=CCCC1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.3360 0.1970 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.2620 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.2470 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 2.2800 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 0.8460 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 1.2750 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3700 1.1770 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -0.6780 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 -1.0110 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -1.1440 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 -1.0910 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 -1.7530 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.6070 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 142-29-0 > -2.1 $$$$ OC(C(CO)NC(C(Cl)Cl)=O)c1ccc(N(=O)=O)cc1 Tingjun 3D 32 32 0 0 1 0 0 0 0 0 1 V2000 -1.1380 0.9860 1.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.3530 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 -0.1560 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7270 -1.0040 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.4160 -0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5110 0.5200 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -1.4440 -1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 -1.7080 -2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -1.0380 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -2.6420 -0.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -3.0570 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -0.8800 -0.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8570 -1.8620 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -0.1380 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 1.3670 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.8330 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2780 1.5940 -1.8230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 2.1920 0.9190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8640 -0.7410 0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 0.1030 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 1.1860 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.8730 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 1.3820 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 2.2140 -1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 0.5000 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 0.6750 -0.2190 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2450 1.3210 -1.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 0.1620 0.5390 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1880 -0.5620 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -1.2550 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 -0.7570 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -1.5990 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 20 31 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 29 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 26 1 M CHG 1 28 -1 M END > 56-75-7 > -2.11 $$$$ S=C(NC(CCC)=C1)NC1=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.2020 2.4480 0.3310 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3200 1.0680 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 1.1180 -0.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 2.0370 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.0040 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 0.2160 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5720 -0.6890 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.9910 -1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 0.6310 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 0.8690 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 1.5470 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -0.4510 1.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 -1.3890 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -0.1360 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3160 -0.6490 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -1.2200 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -2.1340 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 -0.1820 0.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -0.2590 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -1.3560 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -2.4560 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 51-52-5 > -2.15 $$$$ CC(Br)CBr Tingjun 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.4710 1.2220 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4400 1.7960 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 1.2570 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 1.7430 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -0.2130 0.4370 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1980 -0.2320 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -1.1060 0.1400 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.0190 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -2.0860 -0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -0.9010 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5090 -0.4610 0.2610 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 78-75-1 > -2.15 $$$$ c1(cccc2)c2[nH]nc1 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 0.5360 -0.7140 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -1.4210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -2.5060 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -0.6940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -1.2210 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 0.7010 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.2410 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.4180 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 2.5010 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.6740 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8300 1.0580 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 2.0030 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 0.0320 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -1.0450 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -2.0280 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 M END > 271-44-3 > -2.16 $$$$ O=C1CC(C(C)=C)CCC1C Tingjun 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 2.3510 -2.0880 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 -1.1410 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -1.3340 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 -2.3440 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 -1.2760 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 -0.2870 -0.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6410 -0.4540 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.4020 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -0.0250 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 1.0030 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -0.6930 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -0.0920 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.8160 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7910 -1.0900 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -0.8810 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 1.1300 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 1.8780 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.3480 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.2960 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 1.2190 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 2.3060 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 0.2500 -0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1790 0.2860 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.5050 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.4980 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.4360 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.2320 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 619-02-3 > -2.18 $$$$ CCCCS Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.5620 -0.6830 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -1.7640 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.4760 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -0.3960 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 0.0530 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -0.6710 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 0.6200 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 1.0270 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.5770 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 1.7800 -0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 0.4200 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 1.2280 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -0.0650 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -0.7730 0.4200 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.8770 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 109-79-5 > -2.18 $$$$ Clc(cc(Cl)c(O)c1)c1Cl Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.7180 -1.9360 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.9350 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 -1.5700 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0040 -2.6560 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.8040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6230 -1.6130 -0.0300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 0.5910 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1790 1.3410 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 2.2750 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 1.2300 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 2.3150 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.4630 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 1.2990 -0.0280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 95-95-4 > -2.21 $$$$ OC1(C2(C(NC(NC2=O)=O)=O)O)C(NC(NC1=O)=O)=O Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.3490 -0.1180 1.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 0.7290 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.1110 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 -0.2290 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 1.0140 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.1050 0.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 1.9150 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 0.0090 0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 -1.1770 0.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -1.9810 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -1.4260 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -2.5250 -0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 0.0860 1.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.8250 -1.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 -0.3690 -2.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.3580 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7260 -1.2290 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -1.0240 0.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -0.7490 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5560 0.0430 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 1.1190 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3380 1.9580 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 1.2170 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 2.3060 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7760 0.0640 0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -2.0940 -0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 26 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 M END > 76-24-4 > -1.99 $$$$ CN1C2CCC1C(C(OC)=O)C(OC(c3ccccc3)=O)C2 Tingjun 3D 43 45 0 0 1 0 0 0 0 0 1 V2000 -1.9400 2.9150 1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 3.1370 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 2.7580 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.8020 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 1.7470 0.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 1.8860 -0.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7790 2.8610 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.6670 -1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 2.5850 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 1.3440 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.6120 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.3230 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1320 0.9260 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 0.5190 0.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6830 0.4530 1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.6520 0.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6960 -0.7280 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -2.0140 0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -3.0290 0.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -4.3420 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 -4.5680 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 -4.4490 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -5.0560 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.1930 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 -0.2910 -0.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8040 0.1860 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.4410 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 -1.6980 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9270 -0.7310 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3270 -0.9250 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -1.8010 1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1460 0.0260 1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4650 -0.1060 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 1.1470 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2060 1.8850 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2020 1.3130 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 2.1750 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 0.3670 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 0.4970 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 -2.7000 -1.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 0.7600 -1.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 1.2110 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 0.2640 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 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 8 1 0 0 0 0 6 41 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 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 18 1 0 0 0 0 18 24 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 40 2 0 0 0 0 29 38 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 M END > 50-36-2 > -2.23 $$$$ O=C(c1ccccc1)NC(c2ccccc2)=O Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -0.0460 1.2090 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 0.1680 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.1000 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 -1.0870 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 -1.9970 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0920 -1.0990 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5880 -2.0180 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8380 0.0680 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 0.0550 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2070 1.2550 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 2.1650 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 1.2740 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 2.2070 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -0.9290 0.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -1.6860 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -1.4430 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.5440 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -0.8570 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8860 -1.7330 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1760 -0.0310 -1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -0.2640 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.0920 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2960 1.7370 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 1.3870 0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 2.2610 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.5630 1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 0.8030 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -2.6550 0.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 M END > 614-28-8 > -2.27 $$$$ Cc1cc(C)nc(NS(=O)(c2ccc(N)cc2)=O)n1 Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 1.5880 -2.8080 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -2.9460 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -3.2590 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 -3.3340 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -1.3520 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -0.9430 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.6550 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 0.4240 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 0.9560 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0380 0.6060 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 2.0510 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 0.6220 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 1.3240 0.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 0.8100 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 1.7070 1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 1.1670 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4970 2.4770 -0.0950 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 2.4430 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.3540 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.3350 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 0.2740 -1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -0.6630 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6850 -1.5010 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.6050 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5750 -1.7000 0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7220 -2.1710 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -1.4150 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.4360 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5380 0.4560 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8420 1.4430 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 2.2470 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 3.6990 0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -0.4780 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 33 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 17 32 2 0 0 0 0 19 30 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 57-68-1 > -2.27 $$$$ CCCN(CCC)CCC Tingjun 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 0.8790 2.8600 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 3.9280 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 2.3600 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 2.7380 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 2.3070 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 2.4500 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 2.9040 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 0.8350 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 0.5250 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 0.7990 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -0.1040 0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -0.1010 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -0.8770 1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 0.8320 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -0.2160 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.0990 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 0.6120 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.5310 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -2.3880 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8350 -1.6190 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.5880 -1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -1.4680 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -2.1430 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -1.8660 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.5750 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -2.6280 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.0440 -1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -1.0710 0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -1.6010 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9940 -1.2330 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.0010 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 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 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 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 102-69-2 > -2.28 $$$$ O=C(c1c(c(cccc2)c2C(O)=O)cccc1)O Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 1.3870 -2.6780 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -1.4660 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 -0.5620 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -0.0450 0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 -0.3210 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.3390 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 -1.9370 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -1.6010 1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 -2.3930 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4300 -0.8560 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -1.0710 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 0.1570 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 0.7160 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 0.4280 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0120 1.4900 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 2.6890 -0.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 2.6990 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 1.2960 -2.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.7930 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 1.2090 2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 1.1140 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 1.7690 2.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.6020 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 0.8650 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.2450 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.6550 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -0.8150 -2.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 0.1570 -2.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 482-05-3 > -2.28 $$$$ O=C(O)COc1ccc(Cl)cc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.2790 0.9120 -0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.6020 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 1.5020 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 1.1700 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.7950 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.4830 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5630 -0.8730 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.2300 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.6670 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -1.3670 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -2.3530 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.7830 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 -1.3150 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 0.4830 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 1.2200 0.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.1620 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 2.1400 -1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 0.5780 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 1.0960 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 122-88-3 > -2.29 $$$$ c12c(nc[nH]2)N=CNC1=O Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.2020 0.4800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.7870 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -0.7570 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 0.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.9350 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 1.3150 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 2.3270 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -1.9180 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3630 -1.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -2.4560 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 -0.3890 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 -0.2800 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1900 0.7650 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 1.8840 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 13 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 68-94-0 > -2.29 $$$$ BrC1CCCCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.4770 0.0770 -1.1680 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -0.1550 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -0.3230 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6080 1.0960 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 1.9580 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 0.9640 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 1.4090 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 1.8030 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 2.2280 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.2290 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.2510 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.3950 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 -1.1780 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -1.8430 -1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 -1.5610 0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.3840 0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -2.1920 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -1.7750 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-85-0 > -2.3 $$$$ Nc2ccc(cc2)Cc1ccc(N)cc1 Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 3.3910 -2.1350 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -2.6740 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -2.6780 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 -0.9030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4470 -0.2400 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.6850 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.9360 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 1.3680 2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 1.4680 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6860 0.9250 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 1.3500 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -0.2490 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -0.7000 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.3820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 3.0370 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 3.0380 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 1.4710 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6980 0.9340 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 1.3640 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4440 -0.2440 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7240 -0.6920 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7150 -0.9060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -2.1380 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -2.6770 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 -2.6790 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -0.2510 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.7020 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.9270 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 1.3520 2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 28 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 101-77-9 > -2.3 $$$$ CCCCCC(OCC)=O Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 3.5490 -0.0290 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -0.7220 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.3510 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 0.8100 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -0.7360 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -1.5840 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 -1.1630 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 0.1850 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -0.3890 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1120 0.9770 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 0.8500 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 1.4440 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.5670 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -0.1090 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.4260 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.6360 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9520 -1.1600 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0790 -0.7730 0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 0.4670 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 0.8760 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 1.2210 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 0.1740 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.6190 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 1.0680 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.1780 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 -2.3170 0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 123-66-0 > -2.31 $$$$ O=N(c(cccc1)c1C)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.6020 -1.3380 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -0.6410 0.0540 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.6490 -0.5400 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -1.7320 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -2.6900 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -1.6840 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -2.6000 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -0.4560 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2040 -0.4190 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.7270 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 1.6680 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 0.7110 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 2.0040 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 1.9490 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 2.2400 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 2.8400 -0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -0.0400 0.9420 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M CHG 1 2 1 M CHG 1 17 -1 M END > 88-72-2 > -2.33 $$$$ CCOc1ccccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.9440 -0.5650 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.5780 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -1.5420 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -0.4430 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 0.5380 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 1.4900 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 0.3400 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 0.6790 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 0.3610 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 1.3950 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 2.4290 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 1.0850 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 1.8800 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8740 -0.2490 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -0.4870 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9660 -1.2780 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -2.3130 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.9730 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -1.7680 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 103-73-1 > -2.33 $$$$ Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 1.0510 4.4440 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 4.2460 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 5.5220 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 3.9790 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 3.8930 -0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 4.3320 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 2.5920 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 1.9230 -0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 0.5600 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.0710 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 0.7400 0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -1.2810 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9980 -1.7840 1.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -1.4800 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 -1.8580 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9540 -0.7560 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.6880 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -1.6310 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 -0.4980 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 0.1260 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3540 -0.4320 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -1.2780 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -0.1900 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 0.4420 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 -2.1400 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -3.1990 -0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -1.6470 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 -2.3200 -2.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9790 -0.2870 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 0.1080 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 2.1240 -2.2350 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 7 1 0 0 0 0 7 31 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 29 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 22259-30-9 > -2.34 $$$$ Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 2.4880 -1.5720 4.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -0.5820 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 -2.3410 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 -1.7030 5.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -1.7020 4.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 -2.0880 5.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 -1.4760 3.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 -1.0260 2.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.7080 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -1.5770 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -2.5040 -0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -1.2410 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -1.9230 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.0370 -1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 0.8390 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 2.1380 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 1.9720 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 2.6190 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 2.8350 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2160 0.5010 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 1.1700 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 0.3350 -2.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -0.7200 -3.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -1.1590 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 -0.2910 -4.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -1.5170 -3.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 0.9450 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.7890 -3.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 0.2200 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 1.3360 -4.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -1.6710 3.0260 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 7 1 0 0 0 0 7 31 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 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 22 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 23 24 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 M END > 2032-59-9 > -2.36 $$$$ CC(Nc1nnc(S(N)(=O)=O)s1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.0900 -1.1160 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 -1.4510 -0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 -1.5910 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 -1.4260 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 0.3880 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 1.0120 0.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 2.0220 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.4140 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -0.8560 0.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -1.0140 0.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 0.1580 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 0.3750 0.1160 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -0.2250 -1.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 0.4900 -2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -1.0870 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 1.8020 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -0.4610 0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 1.5020 0.9020 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0280 1.0640 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 59-66-5 > -2.36 $$$$ Nc1ccc(N(=O)=O)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.8230 0.0470 -0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 0.2400 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -0.8410 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 0.0440 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -1.1640 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2640 -2.1110 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 -1.1710 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 -2.1240 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 0.0440 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.0440 0.0420 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3580 -1.0440 -0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 1.1310 0.1800 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6580 1.2600 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 2.2110 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.2480 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2790 2.1870 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 10 1 M CHG 1 12 -1 M END > 100-01-6 > -2.37 $$$$ Fc1c(F)cc(F)c(F)c1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3550 1.3650 -0.0010 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 0.6960 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.6970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -1.3650 -0.0260 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4050 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4900 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.6960 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -1.3650 0.0040 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 0.6950 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 1.3670 -0.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4060 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4890 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 327-54-8 > -2.38 $$$$ Cc1cscc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 1.7380 0.1640 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.1810 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 -0.2840 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -0.4120 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 0.1560 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 1.2850 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 2.3200 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.9120 -0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -0.7690 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.4800 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -1.0340 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1500 -2.0390 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 616-44-4 > -2.39 $$$$ CCCCCCCCO Tingjun 3D 27 26 0 0 0 0 0 0 0 0 1 V2000 3.4360 -0.7600 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.1290 0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8590 -1.6240 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9420 -0.3100 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 0.2570 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 -0.2260 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 1.0280 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 0.9410 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0030 1.7040 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 1.4860 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 0.0100 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 0.6140 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 -0.6620 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -0.8390 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -1.4760 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.5300 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -0.0530 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7050 -0.7700 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.5160 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2080 0.9100 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 1.3930 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.7060 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2420 0.2550 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 1.0070 -0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 -0.1830 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 -0.7570 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 -1.5100 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 111-87-5 > -2.39 $$$$ COc2c1occc1c(c3c2OC(C)=CC3=O)OC Tingjun 3D 31 33 0 0 0 0 0 0 0 0 1 V2000 0.8180 3.2950 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 2.8240 1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 4.3630 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 3.1860 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 2.7640 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 1.3840 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.7170 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 1.3040 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 0.3030 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 0.6200 -0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -0.9220 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -1.8850 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -0.6680 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 -1.4530 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -0.8090 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 0.5910 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 1.2650 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 0.5330 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 1.3820 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0990 2.0270 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 0.7790 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 2.0170 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 -0.8010 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -1.3690 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -1.5570 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 -2.7580 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -2.8300 -0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -3.4390 0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -3.0310 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -4.5110 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 -3.3220 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 82-02-0 > -2.4 $$$$ CC(C)(c1ccc(O)cc1)C Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -1.8330 -0.6800 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -1.7160 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.6980 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.1310 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.0300 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9990 1.3680 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7250 2.0040 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 1.2970 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.8890 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.0010 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 1.2000 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 2.1650 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 1.1990 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 2.1460 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 -0.0120 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -0.0610 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7330 0.8480 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -1.2140 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 -2.1540 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9330 -1.2080 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 -2.1660 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.8520 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -0.4620 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -0.8250 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.9080 1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 20 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 98-54-4 > -2.41 $$$$ Oc1c(nccc2)c2ccc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -1.6330 -2.4000 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -2.8200 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -1.0500 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.6470 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 -1.5910 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -1.1580 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 -1.9400 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 0.1800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 0.4660 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 1.1410 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 2.1940 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 0.7390 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 1.6620 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 2.7310 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.2160 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 1.9330 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -0.1480 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.5060 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 17 2 0 0 0 0 3 4 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 148-24-3 > -2.42 $$$$ CC(OCCCCCC)=O Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 3.7530 -0.9840 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7320 -1.0000 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -1.4960 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.5030 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 0.4490 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.6700 -0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.3690 -0.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.0430 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -1.2980 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 -0.5990 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 -1.3970 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.9620 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 0.6560 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 0.4270 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 1.4410 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 1.2280 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 2.1480 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 1.5310 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6780 0.2950 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.8090 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -0.6000 -1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -0.1140 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9150 0.7630 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4120 -0.6850 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9970 -0.7470 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 1.3810 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 26 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 142-92-7 > -2.46 $$$$ CC1CCC(C(C)C)C(C1)=O Tingjun 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 -2.5980 0.4850 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 1.3800 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 0.7960 -1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 -0.1680 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 -0.2300 0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4070 -0.4730 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7350 0.6790 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 1.6140 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 0.1840 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.9910 0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 1.9450 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 1.1590 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 -0.0810 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3160 0.1080 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.0670 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.4120 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -1.0050 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.7220 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8320 -0.9710 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.0480 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 1.3400 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 1.7630 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 2.0250 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.3220 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.4240 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.5550 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -1.9650 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -2.2910 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -2.3760 0.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 14073-97-3 > -2.49 $$$$ Cc1ccc(N(=O)=O)cc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.7240 0.0040 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.6270 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 0.3940 -0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1330 -1.0030 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.0040 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.2130 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -2.1610 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -1.2180 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 -2.1710 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -0.0010 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0330 0.0010 0.0030 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6130 -1.0950 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 1.0990 0.0100 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8800 1.2140 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 2.1680 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 1.2070 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.1520 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M END > 99-99-0 > -2.49 $$$$ CC(C)(Cl)CC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.8570 0.7040 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 0.0990 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 1.3030 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 1.4050 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -0.1740 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.6770 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.4270 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 1.2130 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.0560 -2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -1.2450 -0.0190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -1.0800 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -1.7830 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 -1.6970 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.3570 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 0.7320 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -0.6830 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.5990 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 594-36-5 > -2.51 $$$$ OC(c2ccccc2)Cc1ccccc1 Tingjun 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 0.2310 -1.2560 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -1.4010 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -0.0870 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0970 0.7770 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.0400 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -0.7320 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -1.4120 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -0.6600 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 -1.2650 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6700 0.1740 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 0.2250 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 0.9450 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 1.5930 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 0.8790 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2680 1.4820 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.1840 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -1.1500 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 0.5810 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -0.0300 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.2130 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 2.0860 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 1.3480 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 2.3170 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 0.2450 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 0.3520 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0890 -0.9950 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6540 -1.8550 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 -1.1310 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -2.1020 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 28 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 614-29-9 > -2.52 $$$$ CC(C(CCC(C)C1)C1O)C Tingjun 3D 31 31 0 0 1 0 0 0 0 0 1 V2000 2.7870 -1.4790 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 -1.6140 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -2.3370 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8730 -1.5070 -0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2000 -0.1520 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 -0.0950 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -0.0600 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3480 0.0790 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 -1.3720 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0650 -2.1280 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -1.7690 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -1.2590 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -2.1860 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 -1.1810 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 -0.0550 -0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0550 -0.1390 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7210 -0.0230 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -0.9300 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9560 0.0450 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 0.8360 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.2350 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.0510 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.5250 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 1.1470 0.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2250 1.0760 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 2.3820 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 3.0890 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 0.9860 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 1.0990 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 0.7990 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 1.9380 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 89-78-1 > -2.53 $$$$ ClC(Cl)=C(Cl)Cl Tingjun 2D 6 5 0 0 0 0 0 0 0 0 1 V2000 -1.6080 -1.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 1.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -1.4650 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 2 0 0 0 0 2 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 127-18-4 > -2.54 $$$$ Brc1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.2140 0.0020 0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 -0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 1.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.1550 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 1.2090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 2.1490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 0.0010 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.2090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -2.1480 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 -2.1590 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 108-86-1 > -2.55 $$$$ Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 0.2860 2.6100 -0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 2.7180 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 1.5320 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.9930 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 0.5320 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -0.0820 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 0.1640 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 -1.0250 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.4990 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 -1.3630 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.1000 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 -0.7600 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -1.0300 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.1810 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 0.6320 2.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 0.8820 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 0.0220 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -0.1640 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0810 -0.6200 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4910 -1.2910 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7670 -0.4080 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 -0.9080 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2370 0.4450 -1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 0.6100 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.0830 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 1.7400 -1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 91-01-0 > -2.55 $$$$ O=C(N(OC)C)Nc1ccc(Cl)cc1 Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 -2.3630 -1.8620 0.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.1030 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 0.1860 -0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 0.5370 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 1.5370 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 1.1840 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 2.4580 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 1.7520 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 0.4370 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 0.1160 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.1230 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.5070 -1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -1.5680 0.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -2.5670 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.9060 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.7150 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0490 -2.7900 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 -1.1530 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 -1.7980 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5630 0.2200 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 0.9120 0.1960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 1.0330 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 2.1040 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 0.4700 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.1320 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 9 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1746-81-2 > -2.57 $$$$ NC(CC)Cc2c[nH]c1ccccc12 Tingjun 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 -1.4750 -0.3640 1.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -0.2230 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -1.1900 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -0.6000 0.0380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1170 -1.5350 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -0.8370 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2210 -1.0490 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 -1.7390 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0690 0.3080 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 1.2190 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1000 0.0280 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 0.5410 1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 0.5210 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.2100 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 1.4250 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3860 0.9110 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 2.1960 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 3.1290 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.1610 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 2.9630 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.8760 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 0.3770 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6720 1.0210 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -0.9940 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -1.4200 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -1.8270 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2320 -2.8910 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -1.3090 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -1.9750 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5370 0.0670 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 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 30 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 M END > 2235-90-7 > -2.57 $$$$ Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.4750 -0.6350 -2.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 -0.1360 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 -1.2880 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.3930 -1.5540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2100 -1.8610 -2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -0.4920 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -1.1020 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.0800 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 0.4780 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 1.7840 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 2.1180 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 2.6470 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 3.6450 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3910 2.2150 1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 3.0860 1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 2.7530 2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 0.9410 1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 0.6010 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 0.0730 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -0.9320 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -2.5290 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -3.5050 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -3.4010 -0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -2.5850 -0.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 19 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 M END > 60-18-4 > -2.57 $$$$ Oc1c(ccc(O)c1)CCCCCC Tingjun 3D 32 32 0 0 0 0 0 0 0 0 1 V2000 -1.8720 -2.1580 -1.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -2.2970 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -1.0700 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -0.7270 0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 0.3910 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.6890 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 1.1270 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.9880 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8000 0.7490 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 1.4910 -0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3050 1.1300 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.3440 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -0.6250 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 -1.5400 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.5010 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.5980 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 -1.1260 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 -1.9040 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -1.1000 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 0.2230 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.0420 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 0.3180 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 0.3930 0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 1.3610 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 -0.3710 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 0.2870 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.3060 -0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -0.6770 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 1.4190 -1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 2.3910 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 1.3070 -2.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9870 1.4260 -1.6870 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 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > 136-77-6 > -2.59 $$$$ CCCCC(CCCC)=O Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.7040 0.7590 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 1.6320 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 0.3900 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 1.0950 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -0.3270 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2630 0.0890 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -1.1180 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8600 -0.9660 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -1.7530 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -1.4710 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 0.0010 1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -0.5480 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.7060 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 0.7940 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 0.0410 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 0.7730 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -0.5080 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 -0.9240 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -1.4810 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -1.6690 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.2540 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.0390 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.2890 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 0.6850 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2350 0.1800 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 1.0370 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.5660 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 2.0230 0.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 28 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 502-56-7 > -2.59 $$$$ CC(C(N(Cl)C1=O)=O)(N1Cl)C Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.9920 -0.6060 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 -0.1950 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -0.2640 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.6970 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 -0.1760 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 -0.6880 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 0.3850 0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 0.2670 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 1.5590 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 2.6850 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -1.8740 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 1.2520 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 2.4410 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.6760 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -1.7690 1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -0.3600 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 -0.2870 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 118-52-5 > -2.6 $$$$ Cc1ccc(C(O)=O)cc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.9850 0.0500 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -0.0960 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -0.7510 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 0.9930 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 0.0560 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -1.1460 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -2.0910 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6240 -1.1460 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -2.0940 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 0.0600 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.1090 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 -1.0900 -0.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3030 -0.9160 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 1.1130 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.2660 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 2.2140 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 1.2620 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 2.2080 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 99-94-5 > -2.6 $$$$ O=C2NC(c1ccccc12)=O Tingjun 3D 16 17 0 0 0 0 0 0 0 0 1 V2000 -2.0350 -2.2950 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -1.1360 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 0.0010 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 0.0020 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 1.1360 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.6960 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 1.4230 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 2.5090 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.7040 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 1.2410 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -0.7050 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -1.2410 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -1.4230 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -2.5090 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -0.6960 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 2.2940 -0.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 85-41-6 > -2.61 $$$$ OC(C(CC3CC4)N4CC3CC)c1ccnc2c1cccc2 Tingjun 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 0.7840 2.0960 1.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 1.7280 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 1.0650 0.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5840 0.1320 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 1.3310 -0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0500 2.2000 -0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 0.1250 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 0.4190 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -0.7100 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9940 -0.3600 -1.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0940 -1.2270 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 0.8090 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 1.0760 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 0.5250 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 2.0170 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 2.8720 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6200 2.3420 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7190 1.7050 0.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.5820 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 0.3980 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 0.8760 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.7060 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6290 -1.4250 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7620 -1.3400 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -1.5850 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5490 -0.6150 0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -2.6030 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -3.3670 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9820 -3.0160 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -2.4090 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.0590 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 2.2870 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 3.2060 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 2.3410 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.2910 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9010 1.2730 -0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3870 0.0790 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -0.0970 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6690 -1.4060 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.6070 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -2.4950 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -3.4920 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8080 -2.3070 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4840 -3.1510 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2150 -1.0300 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2120 -0.8860 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 31 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 18 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 22 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 2 0 0 0 0 31 38 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 37 45 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 485-65-4 > -2.63 $$$$ ClC(CC)CC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.0710 -2.1730 -0.2550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.5680 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 -0.7320 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -0.0580 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 0.8670 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.7810 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.2150 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -0.6860 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 0.9940 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.5620 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.4270 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.4220 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 0.5120 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 0.0630 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -0.0390 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 0.8480 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -0.8730 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 616-20-6 > -2.63 $$$$ O=C(N1)NC(C(CC)(C3=CC2CCC(C3)C2)C1=O)=O Tingjun 3D 37 39 0 0 1 0 0 0 0 0 1 V2000 -3.6800 -2.7930 0.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 -1.8240 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 -0.8700 1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 -0.9920 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -1.5870 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -2.2110 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -0.3460 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.6000 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.0760 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 2.1610 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 2.3800 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 3.1040 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 2.9380 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 4.1100 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 3.0990 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 0.1920 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.2610 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.3860 2.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -0.5010 1.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8730 0.6250 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -2.0070 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 -2.5740 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 -2.5700 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -1.7010 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2150 -2.0620 -1.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -2.0840 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -0.2320 -0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0460 0.8800 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.3560 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 1.3930 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -0.2780 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3630 -0.1610 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1160 -0.9540 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7630 0.8500 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 0.4040 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 1.2920 1.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -0.0640 -2.5190 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 35 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 37 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 35 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 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 29 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 35 36 2 0 0 0 0 M END > 3625-25-0 > -2.64 $$$$ Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 2.1690 0.8670 2.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.3780 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 1.1190 0.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 2.0710 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8610 0.6730 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 0.8160 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 1.2410 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 -0.7110 -0.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -1.1000 -1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -1.0180 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -0.9200 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 0.2130 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 1.0610 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 0.2840 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 1.1670 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3280 -0.7780 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 -0.7170 -0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5660 -1.9200 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9790 -2.7570 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 -1.9950 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -2.9110 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -1.9820 2.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -1.9300 2.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6850 -3.0220 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -1.7540 3.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.4530 4.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.7460 3.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 -1.9350 3.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 -1.6060 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 -2.8050 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 10 22 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 0 0 0 0 M END > 125-33-7 > -2.64 $$$$ O=C(c1ccccc1)OCCC Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 0.6010 0.3460 -1.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.5300 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 0.2830 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -1.0300 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -1.8650 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -1.2670 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -2.2850 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8600 -0.1950 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -0.3800 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 1.1150 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 1.9470 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 1.3590 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6830 2.3800 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.9290 0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 1.1390 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 1.3330 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 2.0430 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 -0.0390 0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1390 0.2040 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 -0.2020 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -1.3350 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -1.1930 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -2.1080 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 -1.7080 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2315-68-6 > -2.67 $$$$ ClC(Cl)C(N2)Nc1cc(Cl)c(S(N)(=O)=O)cc1S2(=O)=O Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -4.9440 -1.7590 -0.8940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3930 -0.3890 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 0.4270 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4810 -0.8550 1.8430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 0.0670 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9780 0.3100 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.2630 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7900 1.2970 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9620 -0.9800 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 -1.5710 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 -0.6240 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.6480 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -2.6830 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.3780 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -2.7650 0.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2550 -0.0530 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 0.3320 0.2850 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8390 -0.4820 -0.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 0.1610 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4020 -1.2410 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 1.7260 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2780 -0.2850 1.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.9860 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 2.0230 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 0.6890 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 2.0210 -0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 2.4740 -1.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.9380 1.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 25 2 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 M END > 133-67-5 > -2.68 $$$$ BrC(CC)(CC)C(NC(N)=O)=O Tingjun 3D 25 24 0 0 0 0 0 0 0 0 1 V2000 0.2620 0.4340 2.0270 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -0.0720 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0960 1.1850 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 0.8690 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 1.7190 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 2.2050 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 1.8100 -1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 3.1000 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 2.5170 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -0.6380 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 -0.8050 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.1000 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -1.9420 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 -2.7590 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -2.2560 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1420 -1.8280 1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 -1.1500 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 -1.1640 0.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -2.0330 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -0.2440 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.9360 0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2590 0.9580 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.5600 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8200 -0.4890 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 -2.0150 -1.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 77-65-6 > -2.68 $$$$ OC(C1)(COc3c2ccc(O)c3O)C2=C(C=C4O)C1=CC4=O Tingjun 3D 34 37 0 0 1 0 0 0 0 0 1 V2000 -0.8880 1.6180 -1.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.6660 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 1.6700 -0.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5670 1.4290 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 2.3920 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.9050 1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 2.7860 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 3.4770 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 3.3520 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 1.7770 0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.3010 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.3850 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -1.7710 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -2.2780 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 -2.5080 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -3.5870 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -1.8780 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 -2.6440 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 -1.9990 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1210 -0.4980 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2550 0.0440 0.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 1.0070 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.5680 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.1390 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -0.7330 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -1.1540 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -0.9990 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8560 -1.8230 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5320 -1.8400 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 0.6760 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.4590 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 0.8530 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -0.3950 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 -0.6290 1.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 2 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 M END > 475-25-2 > -2.7 $$$$ O=S(Nc1ccccn1)(c2ccc(N)cc2)=O Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 0.2870 -2.7080 -1.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -2.6130 -0.1460 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 -1.9500 0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9250 -2.4220 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0160 -0.6970 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -0.1140 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5820 -0.6320 1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 1.1850 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 1.6800 0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.8500 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 2.8650 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 1.1750 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 1.6410 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.0800 -0.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.4100 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -0.5350 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.6940 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9120 0.6220 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.3200 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 0.9240 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 2.1260 0.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 2.8740 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 2.3500 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -0.0410 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 0.1320 -1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -1.1870 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 -1.8600 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 -3.8020 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 2 28 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 15 26 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 144-83-2 > -2.7 $$$$ S=C1C=Nc(cncn2)c2N1 Tingjun 3D 15 16 0 0 0 0 0 0 0 0 1 V2000 3.7950 0.7560 0.0180 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 0.2800 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -1.1880 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.8730 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.6670 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -0.7480 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -1.1580 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9340 -2.2150 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7410 -0.3100 0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 1.7000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.5310 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 0.6340 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 1.1250 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 2.1310 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 81451-15-2 > -2.71 $$$$ CCCCCCCCN Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.6230 -0.6660 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3650 -1.0790 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -1.5050 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.1390 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 0.2750 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1630 -0.2730 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 1.0370 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.9840 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 1.7170 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2450 1.5660 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.0650 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 0.6860 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.5650 -1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1480 -0.8410 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 -1.4440 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5620 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 -0.1130 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 -0.8630 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 0.4000 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 0.9070 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 1.3860 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 1.7110 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 0.3410 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.1610 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.0990 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 -0.6490 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6180 -0.9640 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -1.4740 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 111-86-4 > -2.75 $$$$ CCc1ccccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.5510 -0.3650 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5040 -1.4100 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 -0.3280 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5850 -0.0270 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 0.5200 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 0.4200 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 1.5620 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.2360 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 1.3040 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 2.3290 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 1.0760 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 1.9140 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6200 -0.2250 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -0.4040 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -1.2970 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 -2.3120 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3770 -1.0700 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2800 -1.9220 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 100-41-4 > -2.77 $$$$ Cc1ccc(C)cc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.9100 0.0010 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 0.8070 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 0.1440 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -0.9390 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.0060 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 -1.2100 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -2.1610 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 -1.2030 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -2.1490 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.0050 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 -0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -0.5080 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.5150 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 1.0150 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.2090 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 2.1600 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 1.2020 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 2.1490 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 106-42-3 > -2.77 $$$$ O=C2c3c(ccc(O)c3O)C(c1ccccc12)=O Tingjun 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 0.0440 -2.5740 -0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -1.3560 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -0.4400 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 0.9400 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.8470 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 2.9200 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 1.3870 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 2.0970 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.0150 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -0.5150 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2820 0.2210 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 -0.8920 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 -2.2250 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -2.2190 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 1.4860 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 0.5770 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 1.1020 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 2.1770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 0.2420 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 0.6480 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -1.1370 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7950 -1.8080 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.6590 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5030 -2.7370 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 -0.7970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 2.6990 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 26 2 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 72-48-0 > -2.78 $$$$ Ic1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.3860 0.0000 0.0010 I 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.0000 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -1.2120 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -2.1610 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7770 -1.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -2.1480 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 0.0000 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 0.0000 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 1.2080 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 2.1480 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 1.2110 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 2.1610 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 591-50-4 > -2.78 $$$$ OC(c1ccc(N(=O)=O)cc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.2080 -0.6950 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -1.0990 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.0940 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.0650 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -1.1510 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0650 -2.0960 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.1520 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -2.0990 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5460 0.0700 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 0.0750 0.0590 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5470 1.0180 -0.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.8630 0.6080 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8610 1.2890 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 2.2400 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5340 1.2820 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 2.2240 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 0.7980 0.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M CHG 1 10 1 M CHG 1 12 -1 M END > 62-23-7 > -2.8 $$$$ Cc1cnc(NS(=O)(c2ccc(cc2)N)=O)nc1 Tingjun 3D 30 31 0 0 0 0 0 0 0 0 1 V2000 4.2810 -1.5890 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8740 -2.6000 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6510 -1.4750 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1260 -1.4770 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -0.5700 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9730 0.5230 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 0.6820 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 1.4600 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 1.2850 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 2.2370 0.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 2.0700 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.6500 -0.1880 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 2.9110 -1.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 1.1770 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.1630 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.2830 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 -1.0460 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.8790 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1190 -1.2150 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 -0.1610 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3260 -0.2870 1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 1.0460 0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1690 1.8490 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -2.5070 0.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 -2.9180 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -2.4620 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 3.6060 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 0.2950 1.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.6240 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.4270 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 28 2 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 14 1 0 0 0 0 12 13 2 0 0 0 0 12 27 2 0 0 0 0 14 22 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 599-88-2 > -2.82 $$$$ CC(c2ccc(O)cc2)(C)c1ccc(O)cc1 Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -0.1410 1.9190 -1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 2.5920 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 1.2760 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.5440 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 1.1000 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3240 0.2760 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 0.1300 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.5910 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3450 -0.6100 -1.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -0.7060 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 -1.2260 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 -1.9510 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.3670 0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.1130 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 -1.5930 2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -0.3700 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.3090 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 2.1380 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 2.6820 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 2.8980 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.6730 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 0.1990 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.1040 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -1.5350 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 -1.8720 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -2.8700 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -1.3480 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -2.1210 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 -1.6030 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -0.0690 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 0.3560 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.6930 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 1.6990 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 6 16 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 14 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 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 32 2 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 30 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 80-05-7 > -2.82 $$$$ C=Cc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.7270 -0.0250 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -0.0940 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -0.0100 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 0.0390 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 0.1050 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4260 0.0190 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -1.2000 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -2.1390 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -1.2150 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -2.1600 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3370 -0.0160 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 -0.0290 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 1.2000 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2130 2.1330 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 1.2200 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 2.1730 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-42-5 > -2.82 $$$$ OC(c2ccccc2)C(c1ccccc1)=O Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -0.3040 -1.9000 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.9200 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -0.7040 -0.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1020 -0.9510 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 -0.2540 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -0.1980 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 -0.4610 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 0.1920 -1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 0.2300 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 0.5150 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 0.8030 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9240 0.4640 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 0.7190 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 0.0950 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 0.0940 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 0.3770 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9800 0.2340 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 1.3930 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 2.3640 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 1.3060 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 2.2050 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7090 0.0690 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7700 0.0030 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -1.0830 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -2.0470 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.0050 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.9170 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 1.3760 1.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 28 2 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 579-44-2 > -2.85 $$$$ Clc(cc1C)ccc1N=CN(C)C Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 4.8240 -0.8210 0.5240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -0.4280 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.7760 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.4650 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 1.1090 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 2.4300 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.9840 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 3.0480 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 2.2850 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5750 -1.3120 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 -2.2430 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.9900 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -1.6660 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 0.2070 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5540 0.5380 -1.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 0.2160 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 0.5350 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.4230 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -0.9770 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -0.2000 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 -1.3880 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.7900 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -0.7730 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 0.0890 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 -1.5900 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -1.0840 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 6164-98-3 > -2.86 $$$$ CNc(cccc1)c1C(O)=O Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -0.3720 -2.8330 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -3.0010 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7060 -2.7080 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 -3.7340 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -1.6930 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -1.7260 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 -0.3930 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -0.1460 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 -0.9550 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 1.1380 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 1.2960 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 2.2110 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 3.2060 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.0110 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8520 2.8640 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.7260 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 0.5230 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 1.5220 0.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 2.1760 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6940 -0.4860 -0.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 M END > 119-68-6 > -2.88 $$$$ c1(NNc2ccccc2)ccccc1 Tingjun 3D 26 27 0 0 0 0 0 0 0 0 1 V2000 -1.7860 -0.1440 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.4020 0.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -1.0180 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 0.5020 0.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 1.1950 1.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.1880 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 -0.9330 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 -1.6140 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 -1.1900 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 -2.0640 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3270 -0.3210 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3090 -0.5180 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 0.8100 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9390 1.4970 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 1.0680 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 1.9660 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.9210 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 1.6040 -0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 1.1210 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 1.9510 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 0.2500 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 0.4050 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1050 -0.8290 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9150 -1.5190 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 -1.0310 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -1.8920 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 122-66-7 > -2.92 $$$$ O=C(O)COc(cc(Cl)c(Cl)c1)c1Cl Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.8740 0.2050 -1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 0.2870 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -0.3280 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 -0.7850 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 1.0810 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.6360 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 1.8220 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 0.2180 1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.0440 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.9910 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 2.0010 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.7210 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 2.0460 -0.0720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.5860 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 -0.9810 -0.8690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.6280 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2080 -2.6450 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -1.3560 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.6560 0.4150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 M END > 93-76-5 > -2.96 $$$$ O=C1CCC2(C)C(CCC3C2C(O)CC4(C)C3CCC4(O)C(CO)=O)=C1 Tingjun 3D 56 59 0 0 1 0 0 0 0 0 1 V2000 5.3140 -1.9110 1.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.3520 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 -2.0560 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8770 -2.9780 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -2.3220 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 -1.1330 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 -0.9640 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5260 -1.6350 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5170 0.2370 -0.8940 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9420 1.2180 -2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 1.3050 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5720 0.8760 -2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 2.2330 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 0.7210 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 1.9530 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 2.3180 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 2.7760 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 1.6470 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.5160 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 2.5250 1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4650 0.3780 0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9210 -0.4720 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.3160 -0.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7010 1.2930 -1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -0.6510 -1.6080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4400 -0.7140 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -1.9660 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -2.4780 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.2000 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 0.4600 -2.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.0670 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9080 0.5470 -0.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8400 2.0850 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.4600 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 2.3460 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 2.6830 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 0.1380 0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1340 -0.9490 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.6880 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 0.1250 2.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 1.7350 2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 0.5740 1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.1740 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 1.5230 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 0.2150 0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3050 1.0910 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 0.6460 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9570 -1.2000 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2090 -2.4550 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8100 -3.3310 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -2.5400 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -2.5170 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -2.6920 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0890 -1.2990 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 0.0360 1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4210 0.3880 2.1020 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 55 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 55 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 37 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 32 45 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 54 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 55 56 1 0 0 0 0 M END > 50-23-7 > -2.97 $$$$ CCN1C=C(C(c2c1nc(N3CCNCC3)nc2)=O)C(O)=O Tingjun 3D 39 41 0 0 0 0 0 0 0 0 1 V2000 -1.3670 -2.9460 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 -2.3720 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 -3.9620 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -3.0040 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -2.3240 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -2.3350 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -2.9590 1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 -0.9720 0.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 -0.7080 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -1.6120 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 0.5150 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 1.6630 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 1.3860 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.0740 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -0.2130 0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9900 0.7990 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 0.4770 -0.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.8080 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 -1.6130 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -1.1300 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.6460 0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -0.4430 1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 -1.5900 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6800 0.4250 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.1720 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 1.6940 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 2.0400 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 2.4560 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.5780 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 2.5390 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 1.3490 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.1060 -0.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.3790 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 3.4350 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 2.8080 0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 0.6890 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6960 -0.4770 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 -0.2270 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 1.7580 -0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 14 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 36 1 0 0 0 0 12 13 1 0 0 0 0 12 35 2 0 0 0 0 13 33 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 32 2 0 0 0 0 17 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 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 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 37 38 1 0 0 0 0 M END > 51940-44-4 > -2.98 $$$$ O=C1C=CC2(C)C(C(C)CC3C2C(O)CC4(C)C3CCC4(O)C(CO)=O)=C1 Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 5.5340 -1.5670 2.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -1.2010 1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -2.0410 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -2.9950 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -1.6340 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 -2.2960 -1.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 -0.3070 -0.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0520 0.4400 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 1.3760 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 0.6890 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 -0.1650 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 0.5270 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.8480 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2960 1.9530 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1690 3.0590 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 3.9880 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 3.0710 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2770 3.0710 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.8730 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 2.5640 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.2680 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 0.4680 0.3820 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5590 0.0820 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 -0.4710 -0.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7390 -0.1030 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 -1.9100 -0.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7050 -2.4700 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -2.6330 0.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -2.0580 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 -1.9980 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -2.7560 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 -2.3870 0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -0.6550 -0.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6910 -0.3430 -2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 -0.7630 -2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 -0.7910 -2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.7290 -2.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.3880 0.2960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4860 0.0690 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.6350 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 2.2460 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 2.2710 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 1.0880 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 1.5040 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 1.4370 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -0.4610 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2440 -1.0290 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -1.9750 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8720 -1.0350 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2100 -0.5400 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 -0.1530 0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7630 -1.3700 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 0.4850 2.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 0.0880 3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 -1.8740 1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 0.0930 1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 0.6740 2.3210 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 56 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 56 2 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 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 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 38 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 26 27 1 0 0 0 0 26 30 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 33 46 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 55 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 56 57 1 0 0 0 0 M END > 83-43-2 > -2.99 $$$$ O=S(NC(NCCC)=O)(c1ccc(Cl)cc1)=O Tingjun 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 0.7460 3.6390 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3080 2.2840 0.3690 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.9000 -0.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 2.6620 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 1.4510 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 0.3520 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 0.1130 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 -0.7250 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -1.0590 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -0.3350 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -1.8860 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -2.5200 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -1.5160 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -2.7440 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -3.1530 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -3.5840 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7490 -2.1690 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 2.0210 -1.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.2430 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.2730 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 0.1130 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -0.5140 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.2650 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9880 -0.3230 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3930 -1.2950 -0.5760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 0.6540 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 0.8110 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.4410 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 2.2070 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 1.9250 1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 2 30 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 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 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 2 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 28 29 1 0 0 0 0 M END > 94-20-2 > -3.03 $$$$ O=C(C(C)=C1)c(cccc2)c2C1=O Tingjun 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 -1.2080 -2.1850 -0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9050 -0.9980 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3670 -0.3970 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6240 -0.9090 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5380 -1.0840 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 0.4420 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 1.3420 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3340 2.1330 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5870 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.5620 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -2.6200 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -1.1810 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -1.9380 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 0.1700 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2400 0.4620 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 1.1410 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 2.1930 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 0.7590 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 1.7860 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 2.9790 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 M END > 58-27-5 > -3.03 $$$$ ClC(F)(F)C(Cl)(Cl)F Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8080 1.2220 0.3540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -0.1640 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.4910 -1.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -1.2440 0.6430 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7360 0.1140 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 1.4600 -0.8840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -1.3450 -0.2170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 0.4480 1.4490 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 M END > 76-13-1 > -3.04 $$$$ Clc1cc(Cl)ccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.6910 -1.5030 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -0.6450 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -1.3510 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4370 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -0.6440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 -1.5000 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 0.7510 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 1.3010 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 2.5350 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.7490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 1.2960 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 541-73-1 > -3.04 $$$$ Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 0.7690 0.6500 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.7830 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 1.7100 -0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 3.0200 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 3.9180 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4960 3.1120 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 4.0820 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 1.9680 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 2.0390 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 0.7410 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 -0.5980 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -0.7040 1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -0.7750 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -1.5290 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -2.4860 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -1.7580 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 -0.7590 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 -0.9050 0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 -1.0470 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 496-11-7 > -3.04 $$$$ CC(Nc1ccc(Br)cc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5090 -1.3220 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -1.6170 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -1.8670 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 -1.5800 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 0.1570 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.8590 0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 1.8500 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.5120 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 1.5870 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.6080 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 1.3770 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9710 2.2300 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8040 0.0830 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -0.2120 0.0380 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.9950 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 -2.0090 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 -0.7800 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0770 -1.6520 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 0.7710 0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 103-88-8 > -3.08 $$$$ Cc1ccc(Cl)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.2630 0.0020 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 -0.8690 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 -0.0040 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.8940 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.0040 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.2120 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -2.1600 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -1.2110 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 -2.1540 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.0000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 0.0010 -0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.2080 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 2.1530 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0520 1.2050 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.1530 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 106-43-4 > -3.08 $$$$ O=C(O)Cc(c(Cl)ccc1Cl)c1Cl Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 1.9280 -1.2060 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3050 -0.8150 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6230 -0.6580 -0.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -0.3330 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.4990 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -1.3810 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8580 0.2770 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.0470 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 1.3070 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 2.5060 0.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 1.7440 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 2.7910 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.8350 -0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 1.1860 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -0.5150 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -1.5820 -0.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.9610 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -2.6510 0.4650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 M END > 85-34-7 > -3.08 $$$$ C1CCCCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 0.6760 1.2360 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.2950 1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 2.1330 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.2250 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 2.1480 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 1.2010 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.0170 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 0.2680 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.1970 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6790 -1.2360 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -1.3040 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 -2.1300 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.2250 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 -2.1460 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -1.2150 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -0.0130 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -0.2600 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 0.2040 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 110-82-7 > -3.1 $$$$ O=C(c2ccccc2)c1ccccc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 0.0320 -2.5320 -0.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 -1.3050 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -0.6170 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 -0.8430 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 -1.5120 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -0.1970 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 -0.3580 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 0.6530 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7140 1.1510 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8830 0.8590 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 1.5150 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 0.2260 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.3870 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 -0.5480 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 0.7640 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 1.2810 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.4360 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 2.4560 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 0.7990 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 1.3240 0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -0.5150 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6070 -1.0150 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -1.1900 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.2180 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 M END > 119-61-9 > -3.12 $$$$ O=C1N(c2ccccc2)N=CC(N)=C1Br Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.8740 2.2940 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 1.1060 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 0.0240 0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.1460 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -1.0180 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.0070 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3400 -0.9500 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -1.8640 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 0.2830 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 0.3340 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 1.4460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7130 2.4140 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 1.3800 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.3260 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -1.2780 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9920 -1.5020 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -2.5550 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.5010 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3760 -0.9710 0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 -1.8150 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -0.2520 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.7630 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 2.1950 0.0720 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 22 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 3042-84-0 > -3.12 $$$$ O=C(c(cccc1)c1O)OCCC(C)C Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -1.0530 -2.5640 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -1.3570 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -0.5370 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 -1.1990 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -2.2710 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6420 -0.4940 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 -1.0170 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 0.8790 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 1.4280 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.5480 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5670 2.6170 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.8450 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 1.5920 -0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 0.9800 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -0.5860 -0.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.3090 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -2.0720 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -1.8100 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -0.3180 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -0.8560 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1610 0.4020 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 0.4660 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 0.9400 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -0.4510 1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 -1.0140 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 0.1270 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 -1.1670 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 1.5810 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5630 1.1820 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 2.2620 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.1720 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 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 28 1 0 0 0 0 22 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 87-20-7 > -3.16 $$$$ CCCCCCCCC=O Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.5220 -0.8240 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8680 -1.1410 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 0.0410 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -1.6430 -0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -0.5030 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.3720 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -0.3430 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8420 0.7410 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.8780 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 1.6230 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.7380 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 1.6670 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.7810 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -0.4620 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 -0.3880 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -1.3850 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -0.6200 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.5370 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 -0.7880 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 0.5580 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 0.3580 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 1.4640 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9770 0.8390 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 1.7870 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 0.9430 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 -0.2070 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 -0.0590 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 -1.1460 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 M END > 124-19-6 > -3.17 $$$$ Brc1ccc(C)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.9150 0.0020 0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 0.0000 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3350 -1.2090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.1530 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.2090 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 -2.1580 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.0030 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 0.0020 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -0.9320 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 0.8210 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 0.1220 -1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.2050 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 2.1520 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3330 1.2070 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 2.1530 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 2 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 106-38-7 > -3.19 $$$$ Brc(cccc1)c1Cl Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.8330 -1.5100 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.6060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -2.4760 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -0.7840 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -1.3950 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.6060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.0780 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.3910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 2.4740 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 0.7880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 1.8260 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 694-80-4 > -3.19 $$$$ CC(CC=CC=CC=CC=CC(OC4OC(C)C(O)C(N)C4O)CC(C(C(O)=O)C(O)C3)OC3(O)CC(O)CC(O2)C2C=C1)OC1=O Tingjun 3D 94 97 0 0 1 0 0 0 0 0 1 V2000 0.0130 -4.0360 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -5.0080 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -3.9220 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -4.0460 -3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -2.8900 -2.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4880 -3.0000 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -2.8580 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8340 -1.9210 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -2.7750 -2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -3.9960 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -4.6130 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -4.2850 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -5.1400 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 -3.5960 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 -3.9540 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -2.5630 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -2.1390 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 -1.9660 2.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -2.6390 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -0.6990 2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -0.4640 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.4700 2.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 1.0580 3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 0.9670 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 1.8920 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.3390 0.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3060 -0.5830 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.1500 -0.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 1.5470 -0.6800 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6960 1.8430 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8880 2.7360 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 3.2510 -0.0770 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2560 4.1540 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4850 3.7140 -1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 2.8700 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 4.3480 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 4.2850 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 2.2640 0.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5420 2.5880 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5020 2.2710 -0.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9060 3.1500 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7330 0.8210 0.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2630 0.7550 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8410 -0.1610 0.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1780 -0.3460 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 0.3400 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 0.4300 -0.4340 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2140 -0.5070 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3590 0.1060 -1.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 -0.2590 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 -0.0730 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -1.0630 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.5800 -0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -0.1510 1.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2560 -0.1030 2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6320 -1.4360 1.3790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9760 -2.2550 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -1.9470 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -0.9990 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 -1.4950 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 -3.1300 -0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -1.3060 2.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3010 -1.3230 3.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 -2.4060 2.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -3.2250 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 -0.0180 2.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.0770 3.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -0.0970 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 1.0330 1.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6120 1.2050 2.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0730 1.5000 3.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 0.6770 3.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4240 2.4630 1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 3.2510 2.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5020 2.2640 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 3.0680 0.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0280 3.3200 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 4.3050 0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 4.8950 0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5020 2.1830 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5150 2.4490 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 1.1370 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 2.3040 -1.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7260 2.9900 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 2.3610 -3.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 1.1930 -3.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9720 0.2810 -2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.0360 -3.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 1.8820 -4.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 0.0480 -3.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 0.1630 -4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.6260 -2.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -1.2120 -3.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 -1.7810 -2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 92 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 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 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 51 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 38 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 43 1 0 0 0 0 42 47 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 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 56 1 0 0 0 0 54 69 1 0 0 0 0 56 57 1 0 0 0 0 56 62 1 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 58 61 2 0 0 0 0 59 60 1 0 0 0 0 62 63 1 0 0 0 0 62 66 1 0 0 0 0 62 64 1 0 0 0 0 64 65 1 0 0 0 0 66 67 1 0 0 0 0 66 68 1 0 0 0 0 66 70 1 0 0 0 0 69 70 1 0 0 0 0 70 73 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 73 74 1 0 0 0 0 73 75 1 0 0 0 0 73 76 1 0 0 0 0 76 77 1 0 0 0 0 76 80 1 0 0 0 0 76 78 1 0 0 0 0 78 79 1 0 0 0 0 80 81 1 0 0 0 0 80 82 1 0 0 0 0 80 83 1 0 0 0 0 83 84 1 0 0 0 0 83 86 1 0 0 0 0 83 85 1 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 88 89 1 0 0 0 0 88 90 2 0 0 0 0 90 91 1 0 0 0 0 90 93 1 0 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 M END > 7681-93-8 > -3.21 $$$$ O=C1C=CC2(C)C(CCC3C2C(O)CC4(C)C3CCC4(O)C(CO)=O)=C1 Tingjun 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 5.5150 -1.8100 1.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -1.2620 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -1.9170 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 -2.9000 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.3060 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8200 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.0910 -0.8660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0990 0.9320 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 0.5520 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 1.9840 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 0.9210 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 0.6790 0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.9520 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 2.3490 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 2.7350 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 1.7270 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 1.7160 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 2.5870 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5100 0.4090 0.6690 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9510 -0.3910 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 0.2070 -0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7980 1.1350 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.8650 -1.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5610 -1.0590 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -2.1100 -0.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -2.3850 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3210 -0.4300 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 0.1310 -2.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -1.3200 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 0.4440 -0.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7940 1.9430 -0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 2.0960 -1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 2.6240 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7900 2.3040 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 0.1910 0.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0930 -0.8760 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.8770 1.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.4370 2.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 1.9460 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 0.6890 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7820 0.0150 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 1.6470 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 0.1410 0.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2480 0.9070 -0.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 0.4500 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8660 -1.3050 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.4850 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6990 -3.3880 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -2.6250 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -2.3580 1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -3.2580 2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 -1.4870 -0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1280 0.0620 1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 0.4780 2.0780 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 53 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 53 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 43 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 46 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 52 2 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 53 54 1 0 0 0 0 M END > 50-24-8 > -3.21 $$$$ O=C(NCC2)N2c1ncc(N(=O)=O)s1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 1.3080 2.3710 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 1.2490 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 1.0070 -0.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 1.7550 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8320 -0.3720 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.4550 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 -0.7300 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 -1.0500 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -1.7570 -0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.5750 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0480 0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 -0.0880 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 -1.2590 0.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -1.0870 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 -1.9540 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 0.2170 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.6850 -0.1590 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8270 -0.1860 -0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 1.9070 -0.2220 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4660 1.2750 0.5740 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 M CHG 1 17 1 M CHG 1 19 -1 M END > 61-57-4 > -3.22 $$$$ CC(C)CC=C Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 -0.8110 -1.3790 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -1.9730 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1070 -1.2820 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.9550 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 -0.0060 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -0.1580 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.7260 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 0.1140 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 0.9670 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 1.6620 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 0.8560 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 1.8960 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 0.8640 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.5060 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.0740 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.3880 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8570 -0.9880 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -0.5360 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 691-37-2 > -3.24 $$$$ Clc1ccc(Cl)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.1090 0.0000 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 0.0000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -1.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -2.1570 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -1.2120 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 -2.1560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1080 0.0000 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 1.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.1560 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.2120 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.1570 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 106-46-7 > -3.27 $$$$ CC(CCC1C(N(c3ccccc3)N(c2ccccc2)C1=O)=O)=O Tingjun 3D 42 44 0 0 0 0 0 0 0 0 1 V2000 3.2540 2.4470 -1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 2.6640 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9790 3.2320 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 2.4230 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 1.1100 -1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 0.6030 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -0.4760 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4360 0.7240 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 1.3250 1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 1.0090 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 2.4050 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.0690 1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 1.5680 2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -0.3860 1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.6440 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -1.9030 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -3.1080 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 -3.1280 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -4.3270 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 -5.2520 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -4.3630 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 -5.3080 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -3.1810 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -3.1900 -2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.9650 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -1.0670 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 0.5730 0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 0.8740 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 2.0080 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 2.6650 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 2.3070 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 3.1810 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 1.4850 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7600 1.7240 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 0.3560 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0480 -0.2900 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 0.0460 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 -0.8350 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3570 1.5910 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3870 2.7320 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6200 -1.1500 2.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 0.4520 -1.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 42 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 41 2 0 0 0 0 15 16 1 0 0 0 0 15 27 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 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 37 2 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 35 37 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 M END > 853-34-9 > -3.27 $$$$ Oc1c(c2c(cc1)CC3(C45))OC(C24CCN3C)(C(C=C5)O) Tingjun 3D 40 44 0 0 1 0 0 0 0 0 1 V2000 -4.9050 -0.1710 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8260 0.7350 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.6340 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.1420 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -0.3550 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -1.2470 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -1.9940 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 -2.6610 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3860 -1.7450 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2340 -2.2800 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -0.9320 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -1.8650 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -0.1920 -2.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -0.4540 -0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3220 -1.4840 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 1.0410 0.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6300 1.2100 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.4210 0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 1.3520 -0.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2650 1.0010 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0970 0.4330 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6160 -0.9010 1.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3740 -0.6250 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2130 -1.9240 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -1.0500 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -0.3890 2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 -2.0750 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -0.6870 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -1.7810 -0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5540 -1.9360 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -2.7320 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -1.5200 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 2.8440 -0.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3550 3.3140 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 3.0500 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 3.9120 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 2.1890 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 2.3430 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 3.5140 0.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 3.1320 1.0070 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 3 9 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 M END > 57-27-2 > -3.28 $$$$ CCC2NC(c1cc(S(N)(=O)=O)c(cc1N2)Cl)=O Tingjun 3D 30 31 0 0 1 0 0 0 0 0 1 V2000 4.2480 -0.6390 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 0.2660 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 -1.4650 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 -0.8780 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -0.4450 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5860 0.3000 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -1.3850 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 0.0000 -0.6100 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3360 0.1180 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 1.2680 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 1.9960 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 1.7760 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.7940 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6310 1.1850 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 2.2420 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 0.2090 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3730 0.6920 0.1980 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 -0.2700 -0.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9030 -0.9380 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 0.2940 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 0.2970 1.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 2.0400 -0.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2810 -1.1450 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.5100 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 -2.5630 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.5600 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4940 -0.9890 -0.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6740 -1.2070 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 -2.4670 0.0280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 2.9830 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 27 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 30 2 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 14 16 2 0 0 0 0 16 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 23 24 2 0 0 0 0 23 29 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 27 28 1 0 0 0 0 M END > 73-49-4 > -3.29 $$$$ CCCCCCCCOC(N)=O Tingjun 3D 31 30 0 0 0 0 0 0 0 0 1 V2000 4.1700 -0.9880 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -1.7970 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 -0.4520 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -1.4530 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 -0.0490 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -0.6250 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 0.6450 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 0.7790 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 1.4550 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.4290 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -0.0250 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 0.6850 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.5970 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -0.9860 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1660 -1.4490 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -1.8100 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -0.3710 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1430 -1.1600 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.0520 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 0.8220 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 1.1850 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 1.6450 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 0.5010 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 1.3900 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 0.1770 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.5770 -0.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 -0.4010 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 0.8510 0.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0510 1.5940 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 0.9590 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 -1.3260 0.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 2029-64-3 > -3.3 $$$$ O=C(SCCC)N(CCCC)CC Tingjun 3D 34 33 0 0 0 0 0 0 0 0 1 V2000 -0.6640 -2.5440 0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -1.6000 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -0.9260 -1.0190 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -1.0010 0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 -1.4730 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -1.6400 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.3870 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 0.2570 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.9150 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2370 1.2560 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 0.7720 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 2.2130 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 1.4720 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -1.0420 -0.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.0950 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.0400 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -0.0210 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.4600 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 2.2270 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2400 1.4670 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 1.8730 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 2.7490 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.0850 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 2.2350 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1100 3.0720 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 2.5370 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 1.3920 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -1.6760 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -0.9580 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -1.9480 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -2.9280 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 -2.6960 -1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2680 -3.3690 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6440 -3.6810 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 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 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 1114-71-2 > -3.35 $$$$ CC(c(cc(N(=O)=O)cc1N(=O)=O)c1O)CC Tingjun 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 1.8870 0.2160 -1.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.6070 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -0.8630 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 0.6640 -2.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 0.5420 -0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4360 1.6230 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 0.1550 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -1.2040 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2660 -1.9670 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -1.5820 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -2.9990 0.0150 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2840 -3.8250 0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -3.2830 -0.2000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.8670 -0.6300 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 -0.9230 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5100 0.7180 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 1.7140 0.2030 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6800 2.5430 -0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 1.6300 1.1980 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1770 1.1130 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 2.4520 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 2.5580 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -0.1230 0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 0.0440 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -1.2090 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 0.4090 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 1.4940 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -0.0420 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1730 0.1670 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 14 2 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M CHG 1 11 1 M CHG 1 13 -1 M CHG 1 17 1 M CHG 1 19 -1 M END > 88-85-7 > -3.38 $$$$ O=C(OC(C)C)Nc1cccc(Cl)c1 Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 -1.5490 -2.2970 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.3550 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 -0.0970 -0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 0.0590 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1940 -0.5430 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 -0.3570 1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -1.3800 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 0.2860 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -0.3010 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0090 1.5230 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 2.1790 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 1.8120 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 1.7120 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -1.5520 -0.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -2.5380 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.6630 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 0.7110 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.1790 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 1.5160 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 2.5820 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9070 0.9580 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7870 1.5930 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -0.4090 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -1.1070 0.5270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -1.2220 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -2.2880 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 101-21-3 > -3.38 $$$$ O=C(OCC)CCCCCCC Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -2.3930 -0.9740 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2440 -0.9720 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -0.4200 -0.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 0.2090 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0430 0.1710 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -0.3420 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 1.6540 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 2.1970 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 2.1530 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 1.7230 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.5930 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -2.2010 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -2.2930 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -0.5510 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -1.0710 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 0.0010 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4630 0.4680 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 1.1910 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.0510 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 -0.1160 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.7080 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 -0.7320 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.9530 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -1.2840 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.8670 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -0.2490 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -0.9450 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -0.0100 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1260 1.0170 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6170 0.8130 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8760 1.4200 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 1.7960 0.2850 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 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 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 M END > 106-32-1 > -3.39 $$$$ O=C(SCC)N(C1CCCCC1)CC Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -2.1440 -1.9650 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 -1.1650 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 -0.1300 -1.0190 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 0.7230 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 0.0260 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 1.0740 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3140 1.9110 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 2.6220 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0850 1.5950 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 2.4490 0.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -1.0340 -0.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.2500 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.6740 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.1270 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -0.8020 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 0.9360 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 0.2720 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 -0.6850 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 0.5190 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 1.3330 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 1.2800 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 2.3270 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.1720 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 0.2180 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 1.9560 2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.2700 0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 1.1730 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.2780 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -1.9970 0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -1.6990 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 -1.9810 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -3.4080 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -3.4400 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 -4.0860 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -3.7920 -0.0610 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 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 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 1134-23-2 > -3.4 $$$$ Tingjun 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 0.2890 -4.1280 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 -3.4270 0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.6460 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -2.6830 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -3.2620 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9760 -3.2100 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -1.2800 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.8170 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -1.3350 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.3850 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.5850 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0320 -0.1750 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -0.9900 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4040 -0.2160 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 -1.7280 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 -1.6670 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0400 -0.9190 1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 -2.1700 2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 -3.4050 2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2790 -3.4390 2.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -3.4430 2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -3.4860 3.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -3.4650 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -4.4300 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -2.4350 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -2.5780 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -1.0840 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -0.6430 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5420 -1.2720 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 0.6240 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.2010 -0.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 2.4660 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 3.2690 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 2.5630 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 2.6370 0.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 1.4340 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5130 1.0330 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.6860 2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0610 -0.2490 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 -0.6010 2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 19 1 0 0 0 0 2 3 1 0 0 0 0 3 16 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 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 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 39 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 36 1 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 33 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 94-62-2 > -3.46 $$$$ Ic1c([nH]c(I)c1I)I Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.9580 2.5480 0.0050 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.8710 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -0.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.2280 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.2390 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.4380 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 -1.2470 0.0010 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 0.8720 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9580 2.5470 -0.0080 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -1.2460 -0.0080 I 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END > 87-58-1 > -3.46 $$$$ Brc1cc(Br)ccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.8390 -1.5720 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.6310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3380 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.4250 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 -0.6310 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.5730 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.7640 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.3170 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.5480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 0.7640 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 1.3160 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 108-36-1 > -3.54 $$$$ Tingjun 3D 33 33 0 0 0 0 0 0 0 0 1 V2000 3.9450 1.0510 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.7230 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 0.9830 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1640 0.0570 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5820 1.5730 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 2.5880 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 1.6870 -3.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.0710 -3.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 0.7200 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 2.3730 -3.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.7150 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.2720 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 2.3110 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 0.5050 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 0.9730 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -0.8310 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -1.6680 0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -2.6580 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -1.3610 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -0.1400 0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 0.3650 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 -0.0940 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 0.1340 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 1.4500 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 0.2880 1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -0.1870 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -0.0020 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 1.3760 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2290 -2.1870 1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.4040 -1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -2.4460 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 -0.6370 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -1.1130 -2.2860 H 0 0 0 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 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 32 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 30 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 34123-59-6 > -3.54 $$$$ O=C(O)CCCCCCCCCC Tingjun 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 4.7000 -1.7030 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -0.4860 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6970 0.2670 -0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 1.2270 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 0.3350 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -0.3270 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.0460 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 1.0770 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 1.7220 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 1.7500 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 0.1740 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.8100 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -0.3940 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -0.8170 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -1.4350 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6070 -1.5160 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.1890 0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5820 -0.9950 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 0.3450 1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.7730 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 1.1640 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 1.6440 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 0.1800 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 0.9700 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 -0.1090 -1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -1.0320 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2810 -1.3840 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -1.8590 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -0.7820 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3010 -1.7310 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 -0.4670 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8610 0.2400 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.0370 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6320 0.2980 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.2400 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 112-37-8 > -3.55 $$$$ OC(CC1CCC2C3CC4)CCC1(C)C2C(O)CC3(C)C4=O Tingjun 3D 52 55 0 0 1 0 0 0 0 0 1 V2000 -4.3560 -1.7300 -0.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7990 -2.0290 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.3020 -0.2630 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3400 0.0400 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 0.1980 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 1.2450 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -0.3500 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 0.0980 0.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6980 0.6980 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -1.3530 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -1.4920 2.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -2.0910 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -1.7310 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1900 -2.4720 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -2.2320 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6830 -0.5180 0.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6530 0.0120 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -0.9530 0.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4770 -1.4830 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -1.9100 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -2.9250 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -1.5730 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -1.8890 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4110 -2.6050 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 -2.0630 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6310 0.1840 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0130 -0.3860 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.2280 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1050 0.0590 -1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.0060 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5030 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4160 0.7190 -0.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7310 2.2420 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 2.4640 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 2.7620 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 2.7110 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 0.4430 -0.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3070 -0.0700 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 1.6780 -0.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7820 2.3430 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 2.4300 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 3.2090 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 1.2610 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 0.8650 -1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 2.1500 -0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 0.2240 0.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6070 0.8530 1.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 1.6940 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 1.2180 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 0.1270 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 -0.4950 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -0.0030 -0.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 26 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 32 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 46 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 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 43 1 0 0 0 0 39 41 1 0 0 0 0 41 42 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 51 52 2 0 0 0 0 M END > 514-17-0 > -3.59 $$$$ Oc(c(O)c3)ccc3C2CC(c1c(O)cc(O)cc1O2)=O Tingjun 3D 33 35 0 0 1 0 0 0 0 0 1 V2000 5.2080 -1.0200 0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 -0.5790 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 -0.3980 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8480 -0.9590 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -2.0940 1.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8030 -2.3040 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -0.4010 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 -0.8710 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 0.7460 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 1.2020 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 1.3120 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8180 2.1970 -1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.7370 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.3180 -0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4210 2.0150 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 2.0980 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 1.7430 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.1530 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 1.9840 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.6390 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4720 0.1540 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 0.9260 1.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8400 0.4110 2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.1400 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 -1.5440 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 -1.9310 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6860 -3.2030 -0.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -3.6390 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0850 -1.4620 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 -2.0810 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -0.1730 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.2250 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 2.9390 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 9 1 0 0 0 0 3 4 2 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 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 33 2 0 0 0 0 20 21 1 0 0 0 0 20 31 2 0 0 0 0 21 24 2 0 0 0 0 21 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 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 552-58-9 > -3.62 $$$$ COc1c(OC3=O)c(C=C3)cc2c1occ2 Tingjun 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 -1.0420 -3.0560 0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -4.0870 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -2.6490 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -3.0810 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 -2.3350 -0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 -0.9570 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -0.2240 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -0.9430 -0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -0.3140 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 -0.9270 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 1.1700 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3130 1.8490 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 2.9300 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 1.1450 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 1.6230 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 1.8920 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1650 2.9760 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.1900 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -0.2000 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.6790 -0.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 0.3920 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 0.1620 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 1.5610 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 2.5600 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 19 2 0 0 0 0 6 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 298-81-7 > -3.66 $$$$ Tingjun 3D 46 49 0 0 0 0 0 0 0 0 1 V2000 -5.2650 -2.2430 1.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -1.9810 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4060 -3.4460 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 -4.1220 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -3.7780 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 -4.7030 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 -2.9020 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -3.2550 -1.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -2.4350 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -2.7400 -2.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -1.2100 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -0.4570 -1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -0.6830 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 1.0570 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 1.5640 -2.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 1.7650 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 3.1800 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3530 3.5960 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 3.3720 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 3.8130 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 3.6100 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 4.8960 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3810 3.3920 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -0.8420 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 -1.7570 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -2.5680 0.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -3.4610 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.9820 0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -2.8100 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -3.3260 2.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0290 -2.9760 2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 -3.6220 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 -2.3100 2.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1140 -2.4350 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9940 -1.4650 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 -0.9330 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 -1.3050 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -0.4220 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.1560 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3950 0.6040 -2.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.8920 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 0.1640 0.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 -0.1670 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -1.7120 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 -1.3760 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -0.4380 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 45 2 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 44 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 11 12 1 0 0 0 0 11 41 2 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 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 23 1 0 0 0 0 20 21 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 548-00-5 > -3.66 $$$$ O=C(c(cc(S(N)(=O)=O)c(Cl)c2)c2NCc1ccco1)O Tingjun 3D 32 33 0 0 0 0 0 0 0 0 1 V2000 1.7170 -3.4090 -0.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.9590 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.5720 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -0.8380 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -1.3130 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 0.5250 0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 1.5100 -0.2130 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 0.6490 -1.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.1700 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4350 0.2280 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 2.7710 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 1.4120 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.1190 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 2.7320 1.9610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 0.3880 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 0.8810 2.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -0.9280 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.4750 0.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.0460 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 -1.2080 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -1.8900 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -1.4450 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 0.1900 -0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 1.2810 -1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 1.3160 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 2.3450 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 3.3590 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9450 1.8410 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 2.2610 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 0.5290 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 -3.7610 0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -4.6610 0.2800 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 31 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 13 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 7 12 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 23 30 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 M END > 54-31-9 > -3.66 $$$$ CC(C)(c1ccccc1)C Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6470 -0.6040 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -0.6030 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 -1.6420 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -0.0400 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 0.0090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 -0.8400 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 -0.4900 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3990 -1.8970 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -0.7940 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4060 0.0240 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 1.2210 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 2.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.2090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 2.1470 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 0.0030 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 -0.0050 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -1.1940 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -2.1390 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -1.1840 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -2.1390 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.4170 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 2.0530 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.9270 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8540 1.3690 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 21 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 98-06-6 > -3.66 $$$$ c12ccccc1nc3c(cccc3)c2 Tingjun 3D 23 25 0 0 0 0 0 0 0 0 1 V2000 1.2100 0.6300 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.2930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4960 2.3780 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 0.5590 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 1.0740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.8300 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 -1.4060 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 -1.4860 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 -2.5720 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.7810 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4640 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 -0.7800 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 0.6310 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 1.2920 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 2.3780 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 0.5580 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 1.0710 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5890 -0.8310 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 -1.4090 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -1.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 -2.5720 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3330 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4200 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 22 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 M END > 260-94-6 > -3.67 $$$$ CC(CC)CC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 0.0500 -1.6090 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -2.0870 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.4420 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -2.3250 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.3030 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.5330 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.2180 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 1.0860 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -0.5480 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.6110 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 -0.2320 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 1.4260 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 0.9570 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 0.7680 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8170 1.7150 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 0.9540 1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.4010 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 0.2020 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 1.2240 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.4820 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 96-14-0 > -3.68 $$$$ O=C(SCC)N(CC(C)C)CC(C)C Tingjun 3D 37 36 0 0 0 0 0 0 0 0 1 V2000 0.1670 2.1810 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 1.4000 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.8410 1.1010 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 2.6850 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1840 3.4520 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 3.2000 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 1.7050 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 1.1960 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 2.2370 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 0.9480 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 0.1760 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 -0.9670 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -1.6830 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.6110 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -1.6410 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 -0.8810 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -2.6510 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -3.4280 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -3.1430 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -2.1680 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 -2.3300 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0140 -1.6050 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -2.8340 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0470 -3.0810 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -0.1290 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -1.1570 -0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -0.0910 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 0.8150 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 1.8190 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 0.9310 1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.0490 1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 1.5760 1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 1.3690 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1130 0.3230 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -0.6640 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 0.2480 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 1.0130 -0.5790 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 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 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 28 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > 2008-41-5 > -3.68 $$$$ S=P(OC)(OC)Oc1ccc(N(=O)=O)cc1 Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 1.9780 0.2980 -2.3110 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 0.0080 -0.4120 P 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -1.2910 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -2.5760 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1140 -2.6860 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 -2.7420 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -3.3200 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 -0.2230 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 0.8160 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 1.7780 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 0.5950 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 0.8650 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 1.2120 0.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 1.2040 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 0.5770 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 0.2960 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 0.1670 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -0.4120 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 0.4160 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2470 -0.2350 -0.2300 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.8030 0.0270 -1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -1.0370 0.6090 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3670 1.1770 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 1.3890 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 1.5900 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5330 2.1070 -1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 25 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 M CHG 1 20 1 M CHG 1 22 -1 M END > 298-00-0 > -3.68 $$$$ Nc1ccc(c3nc2ccc(C)cc2s3)cc1 Tingjun 3D 29 31 0 0 0 0 0 0 0 0 1 V2000 -6.1170 -0.2100 0.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6750 0.6330 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4880 -0.9950 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7440 -0.0360 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 1.1590 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7030 2.0060 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 1.2760 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 2.2230 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9270 0.1780 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 0.1790 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2510 -0.9270 0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -0.6520 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -1.5910 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 -2.6370 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 -1.1650 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 -1.8990 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 0.1780 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 0.6250 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9500 1.1330 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4130 -0.2210 -0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 1.3080 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 1.1260 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5020 2.1770 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.6870 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 1.6090 -0.2990 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5730 -1.0280 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 -1.9070 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9580 -1.1350 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4170 -2.0960 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 28 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 26 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 92-36-4 > -3.68 $$$$ CCCCOc2cc(C(NCCN(CC)CC)=O)c1ccccc1n2 Tingjun 3D 54 55 0 0 0 0 0 0 0 0 1 V2000 6.4040 -2.4300 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 -2.4660 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3790 -2.5960 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -3.2530 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5420 -1.0870 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2480 -0.2850 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6010 -0.9220 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7420 -0.9940 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9700 -0.0210 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 -1.7580 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -1.1040 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7790 -0.8820 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9320 -2.1200 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7800 -0.2010 0.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 0.4810 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -0.0340 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 -1.0340 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.7800 -0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 0.2050 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3280 -0.8740 -1.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -1.1360 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -1.1250 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -2.2100 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -0.7050 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -0.5200 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9470 -0.7850 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.5690 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 -0.9340 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3830 -2.3020 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -2.6350 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -3.0040 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 -2.4610 1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1510 -1.8950 1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 -3.5140 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6730 -2.1400 2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9960 0.0450 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8700 -0.4180 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 0.3570 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6400 1.2620 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 0.9610 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5330 1.8750 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 1.8880 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 0.6640 -2.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 2.0680 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 2.9420 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 2.6620 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7270 4.1870 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 4.8560 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 4.5770 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 5.5460 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 3.7210 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 4.0270 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 2.4740 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 1.6980 0.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 44 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 43 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 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 36 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 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 44 45 1 0 0 0 0 44 53 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 50 1 0 0 0 0 49 51 2 0 0 0 0 51 52 1 0 0 0 0 51 53 1 0 0 0 0 53 54 2 0 0 0 0 M END > 85-79-0 > -3.7 $$$$ Cc1c(cccc2)c2ccc1 Tingjun 3D 21 22 0 0 0 0 0 0 0 0 1 V2000 1.7410 -2.0600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -2.1280 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.6730 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6270 -2.4870 -1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -0.6310 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -0.2870 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.2450 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9440 -2.3080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 -0.8610 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -1.6170 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8520 0.4850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 0.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 1.4560 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 2.5040 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 1.0860 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 2.0750 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 3.1290 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 1.7300 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 2.5090 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 0.3920 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 0.1530 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 90-12-0 > -3.7 $$$$ O=S(Nc1nnc(C(C)(C)C)s1)(c2ccc(cc2)N)=O Tingjun 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 -2.7760 -2.7750 -1.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 -2.4240 -0.1270 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -2.5820 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -2.9180 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -1.9330 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 -1.3460 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -0.6720 -1.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -0.7750 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -0.1090 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4050 0.2880 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.9330 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -0.5850 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 0.8350 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -1.0770 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -2.0010 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 -1.3630 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1080 -0.6220 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 1.1740 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 1.8760 -0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.6930 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 0.9560 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -1.7790 1.1120 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -0.6670 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 0.0680 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3980 -0.4230 -2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 1.4490 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0950 2.0080 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 2.1000 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.3760 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 1.8770 2.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.0120 1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.5680 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 3.4850 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 3.7680 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 3.8580 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 -3.1100 0.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 2 36 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 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 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 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 33 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 M END > 535-65-9 > -3.74 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4C(CO)=O)=C1 Tingjun 3D 54 57 0 0 1 0 0 0 0 0 1 V2000 5.4010 1.8900 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 1.3600 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.1090 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 2.8540 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 2.6480 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 1.1770 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0880 0.8940 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.7290 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -0.1180 0.8070 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7030 -1.1370 1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7550 -1.4230 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 -0.7110 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 -2.0640 1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -0.6840 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -2.0460 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 -2.2200 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 -2.8320 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.2030 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -2.7670 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -2.8100 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.8440 -0.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8120 -0.2990 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 0.0090 0.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4850 -0.4340 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.4350 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 1.9630 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 2.0150 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 1.4920 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 2.2730 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 1.8160 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 0.1400 0.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0700 -0.1770 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 0.0270 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8460 0.4650 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.2110 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.8620 -0.8130 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1920 -0.5370 -1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -2.1360 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.7930 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 -2.7070 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3390 -1.6080 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8310 -1.8790 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 -2.0820 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -0.0590 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2150 0.3480 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4840 0.5540 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 2.0370 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 2.2570 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 2.6310 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6650 2.4510 -1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7330 2.6420 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2160 -0.1040 0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 -0.0210 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5680 -0.4490 -2.0300 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 53 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 53 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 46 47 1 0 0 0 0 46 52 2 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 53 54 1 0 0 0 0 M END > 64-85-7 > -3.75 $$$$ Clc1nc(C(Cl)(Cl)Cl)ccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -2.6820 2.2390 -0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.9190 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 1.2700 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 0.2750 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.6640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 2.4140 0.2090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -0.1730 1.3060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 0.1820 -1.5820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.0760 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 -1.8780 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -1.4000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -2.4410 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 -0.3840 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1100 -0.6100 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 9 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1929-82-4 > -3.76 $$$$ CC(c1ccc(C)cc1)C Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.5360 0.9430 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.3740 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6190 1.0800 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.9350 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 0.2290 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 0.8520 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 0.0980 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -1.1000 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 -2.0030 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.1650 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -2.1070 0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -0.0340 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -0.0870 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -1.1150 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 0.3140 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3380 0.4960 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 1.1690 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 2.0660 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3420 1.2310 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 2.1800 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -1.0870 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -1.7340 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.6420 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.8930 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 7 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 99-87-6 > -3.77 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(C)C4(O)C(CO)=O)=C1 Tingjun 3D 57 60 0 0 1 0 0 0 0 0 1 V2000 5.7530 -2.2480 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 -1.4390 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -1.2770 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -1.8870 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.4110 -1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.3120 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.4730 -0.5370 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2840 1.9160 -0.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 2.0950 -2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 2.6860 -0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 2.1050 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.3020 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 1.1780 1.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 0.7230 2.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.1470 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0720 1.4040 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 1.4410 2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 2.3810 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 0.2940 0.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8520 -0.6440 1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.2700 -0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8700 1.3850 -1.3630 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.9770 -1.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0020 -0.7910 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -2.1830 -1.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 -2.3930 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -1.2900 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -1.5530 -2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 -2.1990 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.1360 -0.8360 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5840 1.0370 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 0.9530 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 1.0600 -2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 2.0220 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 0.1990 0.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1280 -0.6780 1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 1.2170 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8630 1.2430 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 2.2290 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3320 0.7100 0.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8320 0.2730 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2270 1.8690 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 2.3880 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2330 1.5140 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 2.6050 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 -0.4030 -0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9820 -0.2380 -1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -0.9860 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 -1.8370 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -2.4810 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3960 -3.3510 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -2.8370 1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 -1.6340 2.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -2.1630 3.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -2.4710 -0.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.5890 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -0.7170 2.3800 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 56 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 56 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 46 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 46 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 46 49 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 49 50 1 0 0 0 0 49 55 2 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 54 1 0 0 0 0 56 57 1 0 0 0 0 M END > 378-44-9 > -3.77 $$$$ Cc1c(C)c(Nc2c(C(O)=O)cccc2)ccc1 Tingjun 3D 33 34 0 0 0 0 0 0 0 0 1 V2000 -3.7960 1.3920 0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 0.9730 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 1.7930 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 2.2040 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.3490 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.6310 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.0080 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.9690 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 2.3970 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 2.7490 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -0.3970 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -0.1760 -1.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.7900 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.6220 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 0.2720 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4650 1.6950 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 2.4890 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 2.0400 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 2.1090 -1.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8190 -0.1730 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6380 0.5110 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -1.5170 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -1.8730 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.4090 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 -3.4590 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -1.9650 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 -2.7010 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -1.6660 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -2.4590 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7680 -1.9340 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2010 -2.9230 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4940 -0.9340 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 -1.1650 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 32 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 28 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 14 26 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 61-68-7 > -3.78 $$$$ O=C2CN=C(c3ccccc3)c1cc(N(=O)=O)ccc1N2 Tingjun 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 0.8500 -4.5810 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -3.4820 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -2.7620 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -3.4070 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.6030 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.5160 -0.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -0.5430 -0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6050 0.6920 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4210 1.3230 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5560 0.9010 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.5220 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6770 3.0290 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 3.0730 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3610 4.0110 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 2.4180 1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 2.8390 2.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 1.2260 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.7250 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.5740 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.5930 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 1.4300 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 0.6840 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 1.9060 -0.4130 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.5900 1.9510 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 2.8050 -1.0250 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.2730 -0.3710 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 -0.3220 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.5350 0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -2.3560 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -1.6640 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 -2.9020 0.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -3.5110 1.3190 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 31 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 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 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 M CHG 1 23 1 M CHG 1 25 -1 M END > 146-22-5 > -3.8 $$$$ O=C(OCC)CCCCCCCC Tingjun 3D 35 34 0 0 0 0 0 0 0 0 1 V2000 -2.8590 0.5190 -1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7360 0.8140 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5610 0.4120 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -0.4280 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 -0.3000 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -0.1120 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -1.8840 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -2.1910 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 -2.5340 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -2.0390 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.7050 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 2.1040 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 2.5680 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 0.9930 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 1.7130 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 0.6750 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 -0.2370 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -0.6840 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 -0.9990 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8960 0.0160 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3140 -0.9420 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 0.3600 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 1.0220 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.1200 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 2.0140 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 0.6870 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7940 1.4650 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 0.7560 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.6830 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -0.8040 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 -1.4840 0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 -0.8640 -0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2920 -0.0820 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0420 -1.8320 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.8410 -1.6910 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 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 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M END > 123-29-5 > -3.8 $$$$ Tingjun 3D 52 54 0 0 1 0 0 0 0 0 1 V2000 -0.1060 -1.4670 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -1.7010 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -2.3660 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -0.7150 2.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -0.9960 0.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5050 -0.3880 0.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1540 -1.0210 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 -0.3630 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 -1.3500 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 0.3160 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.0810 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 -0.7940 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9410 0.3970 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 1.1740 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.7890 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3290 2.5080 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6010 2.5740 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 3.1130 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 3.3140 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6930 1.9200 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3700 0.7450 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1450 0.1720 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 0.0380 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3410 1.2280 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 1.6040 1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 2.4260 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 1.0380 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 1.7640 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6410 2.7750 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.2980 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.0690 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.1390 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1410 -2.2010 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 -1.8720 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -2.9480 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 -2.8800 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -3.3690 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 -3.6950 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -1.9590 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5660 -2.3250 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -2.1150 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 0.0950 0.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6440 0.4940 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -0.4380 0.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5760 0.2660 0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.0410 1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5700 1.3540 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 -0.0670 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 -0.2270 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 1.0420 -1.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 1.7100 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6330 -1.1030 -2.3070 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 33 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 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 15 1 0 0 0 0 14 25 2 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 25 27 1 0 0 0 0 27 28 2 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 42 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 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 50 1 0 0 0 0 49 52 2 0 0 0 0 50 51 1 0 0 0 0 M END > 514-10-3 > -3.8 $$$$ Cc1cc(S(=O)(c2ccccc2)=O)ccc1NS(=O)(C(F)(F)F)=O Tingjun 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 -1.5350 1.0150 -2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 1.7990 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.0340 -3.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 0.0390 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9020 1.2480 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 1.3680 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 1.2840 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.5470 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 1.4810 0.4560 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 1.8940 1.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -0.2540 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -1.0880 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 -0.6820 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -2.4670 1.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -3.1320 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4480 -2.9980 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -4.0740 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -2.1570 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 -2.5820 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -0.7740 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -0.1280 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 2.1270 -0.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 1.6250 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 1.7460 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 1.4960 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.5280 2.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 1.3150 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 1.1120 0.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 1.3980 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6430 -0.4860 0.7220 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6400 -0.5080 2.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3410 -0.5630 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 -0.0580 -1.1620 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 -1.8350 0.0570 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2080 0.1650 0.8600 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -1.4340 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 9 22 2 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 2 0 0 0 0 30 36 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 M END > 37924-13-3 > -3.8 $$$$ CCCCC=CC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.7130 -0.7110 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -1.5420 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2620 -0.1890 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.1400 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 0.2360 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -0.3190 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.9810 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 0.9790 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.6300 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 1.6470 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 0.1070 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.7560 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 -0.4360 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -0.8850 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4510 -1.8500 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -0.7110 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5760 -1.5430 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.5140 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 1.3300 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 0.2660 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 0.8780 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 14686-13-6 > -3.82 $$$$ CCCCCC Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.3300 0.1470 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 -0.1130 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -0.7230 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 0.9540 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 0.5950 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.4590 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 0.9450 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 -0.5170 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -0.1400 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.3380 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 -1.0890 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 -1.8630 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0680 -1.6040 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.0720 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -0.6060 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8630 0.6430 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3010 0.6820 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 -0.0080 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 1.3070 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6990 1.3400 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 110-54-3 > -3.84 $$$$ C1C(=O)C=C2CCC3C4CCC(C(=O)CO)C4(C5O)CC(O5)C3C2(C)C1 Tingjun 3D 54 58 0 0 1 0 0 0 0 0 1 V2000 3.9610 1.4220 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 2.3680 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 1.4680 2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 1.2140 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2330 1.8700 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 0.0460 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -0.6180 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 -0.3380 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -1.8640 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9520 -2.4370 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 -2.3810 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6800 -1.9590 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -2.8940 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -2.0880 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.7130 -0.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4860 -0.9470 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 -0.8460 0.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1880 -1.6860 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 -1.2530 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 -2.3070 1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -0.6600 2.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -0.9830 1.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 -1.9170 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -0.3380 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -0.3130 -0.0450 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1910 -1.1010 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4430 0.4460 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 1.6140 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7340 -0.3570 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6340 -1.3240 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8160 -0.5240 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 0.2200 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 -0.4110 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 0.3900 -0.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5250 1.6740 0.6720 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0820 1.4370 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 2.4450 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 2.4210 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.9030 -1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 0.1280 -2.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.6050 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 1.6570 -1.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5150 2.3050 -1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 2.5020 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 0.8460 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1070 1.3130 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 0.2180 -0.5460 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3920 -0.0140 -2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -1.0320 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5880 0.5680 -2.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 0.3880 -2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 0.2120 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.3190 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.6920 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 52 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 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 34 1 0 0 0 0 25 27 1 0 0 0 0 27 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 44 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 45 1 0 0 0 0 42 44 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 47 48 1 0 0 0 0 47 52 1 0 0 0 0 48 51 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 M END > 52-39-1 > -3.85 $$$$ CC1CCCCC1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -1.7660 -0.0040 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 0.8880 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -0.0510 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4210 -0.8740 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 0.0250 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.0490 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 1.2790 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.1720 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1820 1.4060 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1210 1.2620 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 2.1040 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.4470 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -0.0230 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -0.0100 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.0480 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 -1.2940 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -2.1300 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.5360 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -1.2360 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -2.1340 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.2940 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 108-87-2 > -3.85 $$$$ COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3 Tingjun 3D 35 37 0 0 0 0 0 0 0 0 1 V2000 -6.8450 1.7100 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 2.6820 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 1.4880 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8530 1.7590 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1250 0.6700 0.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 0.5430 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2700 1.2320 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 -0.4620 0.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7920 -0.9670 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -0.8160 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 -1.7670 1.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.7450 0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.5370 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 -3.3140 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -2.2940 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1530 -2.9010 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 -1.2800 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.4990 -0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 0.2720 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.7630 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.2040 -0.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 0.5560 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -1.0100 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -1.6200 -1.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -0.0340 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2700 0.7470 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.6810 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 1.6490 1.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 2.2590 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4600 1.7750 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 2.4760 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 1.0020 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8890 1.1010 -0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 0.1010 -0.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 -0.4940 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 21 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 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 2 0 0 0 0 17 23 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 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 25 34 2 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 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 31431-39-7 > -3.88 $$$$ CC(CC(c1ccccc1)C(C2=O)=C(c(cccc3)c3O2)O)=O Tingjun 3D 39 41 0 0 1 0 0 0 0 0 1 V2000 1.2360 2.4630 -2.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 3.0270 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 2.9700 -2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 1.4490 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 2.4090 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.0590 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 2.2700 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 2.7550 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 0.5910 0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0590 0.4980 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -0.4000 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 -1.3770 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 -1.4210 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -2.3140 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 -3.0610 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -2.3020 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 -3.0350 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7100 -1.3520 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -1.3520 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6880 -0.4030 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 0.3270 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.1690 1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 1.2760 1.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 2.0020 2.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -0.9560 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -0.8310 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.8530 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 -2.8510 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -1.5780 -1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -2.3650 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 -0.3040 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0330 -0.1050 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8730 0.7090 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3230 1.6950 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 0.4380 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.4660 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -1.7250 2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -1.5950 3.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 2.6080 -0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 22 25 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 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 1 0 0 0 0 M END > 81-81-2 > -3.89 $$$$ S=C(SSC(N(C)C)=S)N(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 2.9660 -2.4300 0.6540 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -1.2040 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 -1.6640 -1.1210 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -2.5220 0.2140 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -1.0780 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 -0.3800 0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9270 -0.9410 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -2.0350 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 -0.6190 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -0.5570 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 0.9850 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 0.9450 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 1.4880 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7450 1.5740 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9330 -0.6490 2.4980 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 0.1820 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 1.2080 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 0.9690 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 2.1690 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 1.3000 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.7010 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.0350 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 1.0540 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.5390 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 16 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 137-26-8 > -3.9 $$$$ CC(N(C(Nc1ccc(Cl)cc1)=O)C)C#C Tingjun 3D 29 29 0 0 1 0 0 0 0 0 1 V2000 -2.2620 -1.3680 1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3420 -1.9450 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -0.7780 2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 -2.1130 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.4810 0.1800 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6750 -0.2930 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9470 0.8510 0.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5960 1.1420 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 0.1130 0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -0.6000 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.0950 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -0.9350 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -1.6710 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 -1.0310 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 -1.8310 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 -0.1030 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 -0.2230 -0.4030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7530 0.9180 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 1.6390 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 1.0170 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.8170 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 2.2540 -0.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 1.9740 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 1.9480 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 1.8860 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 2.9370 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -1.1900 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.7610 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -2.2670 -3.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 7 1 0 0 0 0 7 23 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 M END > 3766-60-7 > -3.9 $$$$ CN2c1ccccc1Sc3c2cc(CC(O)=O)cc3 Tingjun 3D 32 34 0 0 0 0 0 0 0 0 1 V2000 1.0810 -1.4520 -1.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -2.3130 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.7920 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -1.8590 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.7180 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.3380 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 -1.3300 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -2.3800 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4510 -1.0060 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -1.7920 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 0.3240 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 0.5820 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 1.3220 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 2.3580 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 1.0040 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 2.3520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 1.5150 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1770 0.1300 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 -0.4270 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -1.5020 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 0.3560 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 -0.2690 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 0.3160 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -1.2760 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -0.3500 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -1.2930 1.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -1.2500 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6420 0.3270 1.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.7280 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 2.3620 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 2.3010 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 3.3710 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 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 16 17 1 0 0 0 0 17 31 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 29 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 27 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 M END > 13993-65-2 > -3.94 $$$$ OC1CCC2(C)C(CCC3C2CC(O)C4(C)C3CCC4C(C)CCC(O)=O)C1 Tingjun 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 -6.6880 1.1130 -0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 1.1060 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7380 0.7750 0.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2830 0.8070 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 1.8350 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0710 2.8340 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 1.8010 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 1.6370 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 1.8100 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 2.4470 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9450 0.2210 -0.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0690 -0.2820 -2.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 0.4210 -2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 -1.2510 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -0.3830 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.7480 0.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4960 -0.4320 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -2.2000 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -2.7690 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 -2.6940 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -2.3100 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -3.1430 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -2.5680 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -1.0060 0.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4450 -0.7870 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.1960 -0.4310 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8960 0.0190 -1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7780 1.5060 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 2.2430 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 1.9110 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 1.3950 0.7180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2560 2.2650 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.4520 2.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 2.3730 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.0940 0.2880 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6700 0.1670 -1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 0.8050 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -0.8090 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.6180 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0930 0.7530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5030 -1.0790 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -2.3250 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -3.1530 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -2.6840 -0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 -1.8310 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -2.4190 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -1.9720 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -0.3390 1.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4650 -0.3610 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 0.5900 0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8020 1.2340 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9730 1.5650 2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 1.0310 3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 2.2730 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 2.1610 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 -0.1110 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 0.5930 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3560 -0.9410 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 -0.6060 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8070 -0.8860 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 -1.5070 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5820 0.3950 -1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 1.6660 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 2.2040 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 0.1300 -2.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2300 -0.6530 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 -1.0330 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 -1.3150 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 66 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 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 66 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 40 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 35 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 48 1 0 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 56 1 0 0 0 0 52 55 1 0 0 0 0 52 54 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 56 59 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 62 1 0 0 0 0 62 63 1 0 0 0 0 62 65 2 0 0 0 0 63 64 1 0 0 0 0 66 68 1 0 0 0 0 66 67 1 0 0 0 0 M END > 83-44-3 > -3.95 $$$$ Tingjun 3D 23 24 0 0 0 0 0 0 0 0 1 V2000 -0.1580 0.2440 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.3170 1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.0060 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -0.8700 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.2900 2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.2140 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -1.9050 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4970 -0.6720 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -0.9440 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.2240 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 0.6530 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 0.5740 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 1.2820 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 1.3170 1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 2.1700 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 1.2940 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 2.1320 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 0.1960 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5940 0.1830 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.8880 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.7450 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -0.8720 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 -1.7250 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 2 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 101-84-8 > -3.96 $$$$ CCCCCCCCl Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 2.9090 0.4880 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 0.1520 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4310 1.3620 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3820 0.7980 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -0.6350 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -0.9270 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 -1.5130 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.2850 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 -1.1770 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.0450 1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 0.8850 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 1.0610 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.8020 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 0.7100 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 1.6000 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 0.7000 -1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.5460 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -0.5490 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -1.4350 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -0.7010 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 -1.6410 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 -0.7160 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 0.6110 0.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 629-06-1 > -3.99 $$$$ O=C1CCC2(C)C(CCC3C2CCC4(C)C3CCC4(C)O)=C1 Tingjun 3D 52 55 0 0 1 0 0 0 0 0 1 V2000 5.3520 0.7900 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3330 0.4550 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.6450 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9460 -1.2360 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.2080 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0480 -1.5210 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.9630 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -2.3800 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -0.7390 -0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -1.5300 -1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 -1.5650 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 -2.5640 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -1.0890 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.6930 -0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 1.6150 -1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 2.5780 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.1830 -2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 1.8550 -0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 2.8380 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 1.9110 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3410 0.7730 0.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9290 1.0000 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -0.6240 -0.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4330 -0.6970 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -1.7500 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3950 -2.7300 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -1.6960 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 -1.6880 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 -2.3290 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 -2.1690 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -0.2600 -0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2750 -0.0170 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 -0.0920 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 -0.7550 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 0.9700 -1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 0.7680 0.6120 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0160 0.4770 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.0630 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 2.7190 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 2.6330 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 1.6100 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 1.9830 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 2.0410 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3720 0.0670 0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6650 -0.5120 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 -0.0940 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 -1.6010 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5100 -0.3130 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 -0.3760 2.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -1.3080 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 1.2050 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 2.2250 0.0820 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 51 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 23 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 51 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 31 44 1 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 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 49 1 0 0 0 0 45 48 1 0 0 0 0 45 47 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 > 58-18-4 > -3.99 $$$$ Cc(c(C)cc(C)c1C)c1C Tingjun 3D 27 27 0 0 0 0 0 0 0 0 1 V2000 -2.5450 -1.0950 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 -1.9770 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 -1.4050 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3620 -0.4970 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.3430 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 1.0680 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 1.8770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9960 1.7930 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 1.5400 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 2.9390 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 1.7500 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 2.8360 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 1.0710 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.8780 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 1.8460 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 2.9270 0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 1.4950 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -0.3390 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 -1.0750 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -2.0130 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.4990 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -1.2890 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.0510 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.5620 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -2.9600 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0510 -2.9770 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -2.9380 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 700-12-9 > -4 $$$$ Tingjun 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 -4.4420 3.4430 -2.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 2.8330 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.8310 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 3.7840 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1920 2.7750 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3600 1.6490 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.7840 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9650 0.7370 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 1.4880 -0.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1210 2.6810 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 3.6350 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1400 2.7710 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 2.5760 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 1.4900 -2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 0.6440 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 0.7370 -3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 1.0130 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -0.8360 -2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -1.3520 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 -1.2950 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 -1.0250 -1.0280 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0460 -0.9320 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -2.4110 -0.4440 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4260 -2.5510 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -3.6440 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -3.9500 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3110 -3.4790 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 -4.7270 -0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -5.5910 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -5.0770 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6280 -4.0660 0.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3440 -4.2400 1.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -5.1700 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -4.6810 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -6.1930 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -6.6660 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 -6.4900 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -6.7040 1.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -6.6550 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -6.1220 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3850 -5.0950 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8190 -6.1110 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -6.7770 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 -7.0640 2.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -3.9960 1.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 -2.5520 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9230 -2.2890 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -2.9810 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -1.2850 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -2.3890 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.5670 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -1.3460 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -2.0020 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -0.2340 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 0.1430 -0.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7040 0.2920 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 0.5280 2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5780 2.0980 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 2.0620 -3.5410 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 58 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 8 1 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 55 1 0 0 0 0 9 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 15 1 0 0 0 0 14 58 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 31 46 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 45 2 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 44 2 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 46 47 1 0 0 0 0 46 51 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 47 48 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 51 54 1 0 0 0 0 54 55 1 0 0 0 0 54 57 2 0 0 0 0 55 56 1 0 0 0 0 58 59 1 0 0 0 0 M END > 50-04-4 > -4 $$$$ Clc(c(Cl)ccc1)c1Cl Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.0010 3.0490 -0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 1.3170 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.6050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 1.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.7950 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.3480 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.5790 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.7940 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.3480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 0.6050 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.3900 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 87-61-6 > -4 $$$$ S=P(OC)(OC)Oc1cc(C)c(N(=O)=O)cc1 Tingjun 3D 29 29 0 0 0 0 0 0 0 0 1 V2000 4.1870 -0.8070 0.0140 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -0.0090 0.2440 P 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 1.5940 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 2.4610 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.2580 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 2.3480 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7170 3.4920 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -0.1570 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -1.4060 -1.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 -2.2330 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -1.4210 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 -1.5280 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -0.5450 1.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2930 -0.2880 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.3050 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -2.3210 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7550 -0.9690 0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5290 -2.0580 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 -3.0320 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -2.1660 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6100 -1.8440 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 0.3990 0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 0.8560 -0.1890 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2640 0.1620 -0.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1350 1.8970 -0.8500 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.3490 1.3810 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6360 2.4280 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1310 1.0250 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 1.7870 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 28 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 25 1 0 0 0 0 23 24 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 M CHG 1 23 1 M CHG 1 25 -1 M END > 122-14-5 > -4.04 $$$$ CCCCc1ccccc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 3.4740 -0.7700 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.3810 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3870 -1.3160 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 -0.6500 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.5920 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 1.1410 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 1.1680 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.5080 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 1.5130 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 -0.1200 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 -0.0140 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.0250 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 0.6040 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 -0.0190 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 -1.2250 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 -2.1720 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.2280 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -2.1690 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7550 -0.0250 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8140 -0.0270 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 1.1800 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6370 2.1180 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7330 1.1850 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 2.1340 0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 104-51-8 > -4.06 $$$$ Brc1ccc(Br)cc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 3.2780 -0.0010 -0.0030 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -1.2120 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 -2.1590 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 -1.2110 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -2.1560 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 0.0000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 -0.0020 -0.0020 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 1.2130 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1590 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 1.2120 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 2.1560 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 106-37-6 > -4.07 $$$$ CC(C)Nc1nc(NC(C)C)nc(SC)n1 Tingjun 3D 35 35 0 0 0 0 0 0 0 0 1 V2000 -2.2250 1.4970 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 1.6400 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.6640 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 2.3960 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 1.2260 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.3270 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 2.3870 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6660 3.3240 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 2.5350 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 2.1920 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 1.0870 -0.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 1.8320 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.1240 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 -0.0340 -0.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -1.1750 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 -1.1970 -0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1360 -2.0990 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 -0.0560 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 -0.4320 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 1.0290 -1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8390 1.4950 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4590 1.8210 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 0.6160 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.4770 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -0.3310 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 1.1950 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 0.9960 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.3670 -0.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 -2.3540 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -3.9350 -0.3530 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 -3.4140 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -2.7620 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -4.2980 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 -2.8910 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -1.2680 -0.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 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 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 28 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 24 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 29 35 2 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 M END > 7287-19-6 > -4.1 $$$$ S=P(OCC)(OCC)SCSCC Tingjun 3D 30 29 0 0 0 0 0 0 0 0 1 V2000 1.4230 -0.0520 -2.6520 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -0.0280 -0.7600 P 0 0 0 0 0 0 0 0 0 0 0 0 0.5680 -1.5140 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -2.6080 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 -3.5150 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9210 -2.6500 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 -2.5740 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -2.3160 1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -3.5420 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -1.8250 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1270 0.3600 0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 1.5190 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 1.3910 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 1.5850 -0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 2.7810 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 2.6390 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 3.6100 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 3.0810 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 1.1650 -0.2560 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.7300 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.5110 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6380 0.7200 -2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 -0.8720 -1.1460 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -0.6830 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1930 -1.5360 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.7730 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3050 0.6030 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 0.7430 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 0.5670 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6530 1.4810 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 M END > 298-02-2 > -4.11 $$$$ COc2ccc1C(C3N(CCc5c3cc4OCOc4c5)C)OC(c1c2OC)=O Tingjun 3D 49 53 0 0 1 0 0 0 0 0 1 V2000 6.4810 -0.5190 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7790 -1.2690 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 -0.9670 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -0.0680 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7170 0.5200 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 0.3020 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6010 1.4880 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 2.4450 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 1.4680 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 2.4000 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 0.2410 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -0.0690 0.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0990 0.1430 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 0.5720 -0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7340 0.2590 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 2.0660 -0.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 2.5820 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.2750 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 3.6770 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7930 2.1270 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 2.1120 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 2.8670 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 0.7800 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 0.0550 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -1.0990 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -1.6610 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 -1.4710 -0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -2.4900 -1.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 -2.3470 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9320 -2.1400 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4450 -3.2960 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2310 -1.2980 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9690 -0.7910 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 0.3240 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 0.8660 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 2.6930 -1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 2.4780 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5680 3.7800 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 2.3550 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 -1.5160 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -2.0390 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -0.9270 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -0.9410 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -2.1360 -0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -2.5560 1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -3.4260 1.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2880 -1.7720 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8570 -2.8550 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -3.2210 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 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 42 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 40 1 0 0 0 0 14 15 1 0 0 0 0 14 24 1 0 0 0 0 14 16 1 0 0 0 0 16 36 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 34 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 33 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 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 49 2 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 M END > 118-08-1 > -4.11 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC(OC(C)=O)C4(O)C(COC(C)=O)=O)=C1 Tingjun 3D 65 68 0 0 1 0 0 0 0 0 1 V2000 6.5280 -1.6430 -0.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -0.9070 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 0.4870 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2810 0.8390 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 1.2700 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 2.3010 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.8280 0.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7850 1.7680 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.8250 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0690 1.6180 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 1.6180 2.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7660 -0.6020 1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -1.1100 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 -2.2070 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 -0.8290 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -0.5770 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.3600 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 0.2740 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -0.1650 0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4530 -1.0350 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.9900 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5580 2.1080 0.6750 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 1.1910 -1.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0900 2.2230 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 0.3250 -2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3520 0.8570 -2.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3620 0.9500 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1420 1.6320 -2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -0.0520 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.0800 -0.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7570 2.5810 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 3.1050 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 3.1550 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 2.7220 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 0.0440 0.1880 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5080 -0.9290 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 0.1440 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.7730 1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 0.9610 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 0.3600 0.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3440 -0.5240 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4160 1.5090 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 1.5500 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5970 0.5390 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2890 0.4870 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 -0.4410 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6440 0.8590 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 2.3580 1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 0.5820 -1.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9820 1.5310 -1.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 1.6280 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -0.6450 -2.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 -1.9650 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 -1.7880 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -2.6320 -2.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -2.5480 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -3.2580 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -3.7720 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -4.2140 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -4.5650 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4130 -2.9710 0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -3.4750 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -0.5260 -3.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.3840 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 -2.4020 0.9140 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 64 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 64 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 49 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 49 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 48 2 0 0 0 0 44 47 1 0 0 0 0 44 46 1 0 0 0 0 44 45 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 52 63 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 62 2 0 0 0 0 58 61 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 64 65 1 0 0 0 0 M END > 67-78-7 > -4.13 $$$$ C1CCCCCCC1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -0.0010 -1.5870 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -2.6540 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -1.0760 1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -1.2790 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 -2.1010 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -1.3100 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 0.0210 -0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9650 0.0120 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 0.0380 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 1.3140 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 2.1450 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 1.3600 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 1.5900 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 2.6600 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.0870 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 1.2860 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 1.3340 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 2.0870 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -0.0290 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 -0.0430 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -0.0340 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.3200 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -1.3590 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.1430 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 M END > 292-64-8 > -4.15 $$$$ CN2S(c1ccccc1C(O)=C2C(Nc3ncccc3)=O)(=O)=O Tingjun 3D 36 38 0 0 0 0 0 0 0 0 1 V2000 -0.2920 -2.5330 -1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -3.3950 -0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 -2.2030 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 -2.8490 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.4160 -0.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 -1.6590 -0.8070 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.1030 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 0.4410 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -0.0990 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 1.7000 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 2.1380 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7140 2.4000 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 3.3820 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.8410 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 2.4100 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 0.5750 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 -0.0430 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 0.3760 2.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -0.3110 3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1480 -0.9320 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0320 -1.4710 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -1.2520 0.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9890 -1.8960 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 -0.2160 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1270 -0.5170 -0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8290 0.4460 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8210 0.1550 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 1.7270 -1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9600 2.4710 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 2.0350 -0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 3.0530 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 1.0450 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 1.3120 0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.1650 2.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 -1.8000 -2.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -2.6490 0.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 35 2 0 0 0 0 6 36 2 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 20 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 34 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 32 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 M END > 36322-90-4 > -4.16 $$$$ OC(c1cccnc1Nc2cccc(C(F)(F)F)c2)=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 0.5620 -2.6770 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -3.5590 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 -2.1970 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 -0.9690 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -1.0790 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 -2.0480 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7160 0.0600 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 0.0050 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.2660 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9240 2.1810 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 1.4020 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 0.2880 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 0.5350 1.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 1.4250 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 0.8370 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 2.1530 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 2.9780 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 2.4300 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 3.4530 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 1.3960 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 1.6300 -0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6910 0.0710 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 -1.0540 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -2.3050 -0.0620 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 -0.9880 0.4590 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -1.0340 -1.5790 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -0.1900 0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 -1.2110 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -2.7980 1.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 2 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 27 28 1 0 0 0 0 M END > 4394-00-7 > -4.17 $$$$ ClC(=C(C=C(Cl)Cl)Cl)Cl Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.1160 -2.1410 0.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.5270 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.5130 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 0.4360 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 0.8950 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -0.0940 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 -0.7730 -1.8080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.0860 0.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 2.1390 -0.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -0.3610 -0.5040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 M END > 55880-77-8 > -4.23 $$$$ CC(N(C)C)CN1c3c(cccc3)Sc2c1cccc2 Tingjun 3D 40 42 0 0 1 0 0 0 0 0 1 V2000 -3.1380 0.4590 1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 1.3920 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 0.3130 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 -0.3560 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 0.4480 0.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0870 -0.5650 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 1.3430 -0.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 2.7780 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 2.9990 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 3.1950 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 3.3280 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 1.0830 -2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6360 1.3330 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 0.0340 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 1.6670 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 0.7010 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.7730 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 0.4980 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -0.0900 0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 0.4840 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -0.1310 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 0.3230 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9160 -0.1710 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 1.4100 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.7550 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4870 2.0550 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 2.9020 1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 1.6020 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 2.1190 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -1.5070 -1.6840 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 -2.2820 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -1.5190 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.2310 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -1.7250 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -3.6150 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3640 -4.1270 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 -4.3360 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -5.4150 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 -3.6730 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6460 -4.2510 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 8 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 15 1 0 0 0 0 12 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 32 1 0 0 0 0 19 20 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 39 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > 60-87-7 > -4.26 $$$$ O=C1CCC2(C)C(CC(SC(C)=O)C3C2CCC4(C)C3CCC45OC(CC5)=O)=C1 Tingjun 3D 61 65 0 0 1 0 0 0 0 0 1 V2000 4.7180 -2.0710 2.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0420 -1.7860 1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -2.7850 1.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -3.7870 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -2.7380 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 -2.4960 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -2.6540 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -3.2500 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.0470 -0.7410 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1390 -0.8290 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 -1.6100 -2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 0.1270 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -0.8520 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 -0.0640 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 1.3720 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 2.0370 0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 1.6080 -1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.6350 0.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5920 1.8250 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 3.2240 -0.4200 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 4.1000 1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 5.5930 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 5.9200 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 5.9320 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 6.0490 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 3.5160 2.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 0.3830 0.2340 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7530 -0.1150 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -0.7510 -0.7370 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8420 -0.3370 -1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -2.0350 -0.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -2.5220 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -2.7670 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2740 -1.8560 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8930 -2.6600 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -2.0030 0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 -0.4850 -0.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9150 -0.3290 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -1.2080 -2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 0.5340 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9450 -0.2140 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 0.5760 0.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1700 0.4420 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 1.8510 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 2.6240 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 2.2680 -1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2710 1.4180 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 1.8760 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 1.7670 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 -0.1180 0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3290 -0.4560 1.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -1.5740 1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6690 -2.0140 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 -2.8670 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7240 -2.2760 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4980 -0.7810 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -1.0100 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -0.1330 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 -2.1450 2.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 -0.3940 1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 0.3420 1.9620 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 60 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 29 1 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 60 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 42 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 37 42 1 0 0 0 0 37 50 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 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 56 1 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 59 2 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 53 56 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 60 61 1 0 0 0 0 M END > 52-01-7 > -4.28 $$$$ Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 0.1210 2.5580 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7980 2.8890 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 1.1750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 0.4650 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.3490 -0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -0.9380 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -1.8270 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -1.6210 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0130 -3.3630 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.9010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -1.7350 -0.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 0.4990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.4490 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 87-86-5 > -4.28 $$$$ Tingjun 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 -1.9510 -0.7370 4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 -1.6520 5.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.0640 5.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 -0.2830 4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -1.0750 3.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5810 -2.0060 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.4850 2.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 -0.6840 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -1.6630 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.7510 2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -3.5820 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 -2.6290 3.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -3.0970 1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -4.3510 0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6750 -4.8180 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -2.3400 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.0680 3.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5360 -0.5360 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -0.2270 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 0.1110 5.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -1.2530 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 0.6720 3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 1.1010 4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 0.1430 3.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.7340 3.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9500 2.6580 3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 1.6180 1.3840 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9690 2.6120 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 0.7310 0.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6680 0.9090 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -0.6500 0.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 -1.1560 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.9970 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 1.4740 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 0.0550 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 1.9240 -1.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9930 2.9260 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 2.0750 -2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 2.4120 -3.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 1.1050 -3.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 3.0810 -3.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3980 4.0960 -3.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 2.9800 -4.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.0320 -5.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 2.8660 -3.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 3.7340 -3.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7820 2.0300 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.6370 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 3.5810 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 2.3950 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3400 1.5270 -1.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0440 0.1760 -1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 0.1860 -2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -0.6470 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 -0.0880 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 1.3370 0.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0370 0.2550 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 1.8150 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6250 2.8110 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 1.1600 0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 1.8200 2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 1.0270 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 2.6960 3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0660 1.5820 2.9360 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1060 3.3080 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 3.8690 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 3.7870 3.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 3.7160 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 7 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 16 2 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 64 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 35 1 0 0 0 0 33 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 36 51 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 45 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 45 48 1 0 0 0 0 48 50 1 0 0 0 0 48 49 1 0 0 0 0 48 51 1 0 0 0 0 51 52 1 0 0 0 0 51 56 1 0 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 52 53 1 0 0 0 0 56 57 1 0 0 0 0 56 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 58 61 1 0 0 0 0 61 63 1 0 0 0 0 61 62 1 0 0 0 0 61 64 1 0 0 0 0 64 65 1 0 0 0 0 65 67 1 0 0 0 0 65 68 1 0 0 0 0 65 66 1 0 0 0 0 M END > 128-13-2 > -4.29 $$$$ CCc1cc(cccc2)c2cc1 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 3.3700 -1.0760 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -0.9150 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -2.0450 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 -1.1460 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8630 0.0600 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.1660 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4390 0.9590 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 0.3460 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -0.6850 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.7120 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 -0.4150 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -1.4530 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 -2.4880 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2450 -1.1760 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 -1.9860 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 0.1400 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 0.3530 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.1840 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 2.2030 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.9210 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 1.9530 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 2.9900 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 1.6660 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 2.4870 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 23 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 939-27-5 > -4.29 $$$$ Oc1cc(CCC3C2CCC4(C)C3CCC4(C#C)O)c2cc1 Tingjun 3D 46 49 0 0 1 0 0 0 0 0 1 V2000 -5.4540 1.4320 1.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7990 0.6520 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 1.0500 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9130 -0.2700 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4180 -1.0170 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 -0.6320 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -2.1640 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -2.4370 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -2.7990 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -2.5050 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -3.0380 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8030 -3.1610 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.0820 -0.5520 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2290 -1.3130 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 0.0510 -1.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 -0.2990 -2.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 1.1970 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 0.8770 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 2.0850 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 1.5860 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 2.2680 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 2.1480 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.3310 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5990 -0.4450 -1.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9220 -0.9290 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 0.2270 -1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2380 -1.2380 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.5390 0.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2040 0.0740 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.5180 1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -1.8900 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 -2.3870 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -0.7320 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.6040 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -1.3050 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.6150 0.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0710 1.1200 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 1.5410 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 1.9190 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.5690 1.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 1.8160 2.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 0.4200 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.7210 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 2.5180 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 2.0320 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1020 3.0520 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 45 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 42 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 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 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 28 1 0 0 0 0 23 36 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 40 1 0 0 0 0 37 38 3 0 0 0 0 38 39 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 M END > 57-63-6 > -4.3 $$$$ CN(C)CCCN1c3c(cccc3)Sc2c1cccc2 Tingjun 3D 40 42 0 0 0 0 0 0 0 0 1 V2000 -3.8250 1.7370 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 1.2980 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3600 2.5680 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 2.1750 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 0.7500 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 0.2330 0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -0.2870 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 -0.4590 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1010 1.0500 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -0.3550 -0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 -1.2230 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 -0.6950 -1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 0.0040 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.8600 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 0.8190 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 0.3930 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 1.4690 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -0.0500 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 0.0000 0.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9940 1.0210 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.7880 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 1.7860 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 1.5960 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 3.0240 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 3.7890 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 3.2660 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 4.2220 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 2.2780 0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 2.4990 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6110 -0.7520 -1.2000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4850 -1.8500 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -1.3960 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4610 -2.3800 0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 -2.1080 1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -3.7390 0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 -4.4730 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 -4.1560 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 -5.2120 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 -3.2160 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -3.5540 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 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 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 32 1 0 0 0 0 19 20 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 M END > 58-40-2 > -4.3 $$$$ COP(OC)(Oc1c(Cl)cc(N(=O)=O)cc1)=S Tingjun 3D 26 26 0 0 0 0 0 0 0 0 1 V2000 0.7480 -0.4810 1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -1.4580 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 0.0180 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 0.1110 1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6570 -0.6770 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 0.4960 -0.2250 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 0.0350 -0.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.2060 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4880 -1.2780 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3620 0.1040 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3220 0.3470 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 0.1000 -1.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3900 0.0590 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -1.1530 -1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -2.6540 -1.0990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 -1.1440 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -2.0700 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 0.0850 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2890 0.1350 0.1860 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.4100 -0.5560 1.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 0.8730 -0.2980 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4140 1.2830 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 2.2340 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 1.2640 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 2.1950 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 2.3380 0.3960 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 13 24 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 M CHG 1 19 1 M CHG 1 21 -1 M END > 2463-84-5 > -4.31 $$$$ O=C1C=CC2(C)C(CCC3C2(F)C(O)CC4(C)C3CC5C4(OC(C)(C)O5)C(CO)=O)=C1 Tingjun 3D 62 66 0 0 1 0 0 0 0 0 1 V2000 6.2980 2.1750 1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 1.3020 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 0.1980 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6640 0.1750 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 -0.7380 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -1.5520 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.7650 -0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0560 -2.0850 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -2.9610 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6250 -2.2410 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -2.1030 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 0.3840 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 0.4850 -2.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 1.4450 -2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.2790 -3.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8010 0.3590 -2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 1.1690 -2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4730 -0.5740 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3370 0.4050 -0.8030 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7540 1.3360 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9630 -0.7590 0.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5860 -1.8850 -0.6630 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -0.8910 1.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4770 -1.9210 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9110 -0.0340 2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.5630 3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 -0.6450 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 -1.4500 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.2680 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9710 -0.5520 0.1730 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8910 -1.9560 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 -2.6120 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.5690 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -1.8830 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 0.5500 -0.6010 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1300 1.3780 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 1.0820 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 2.0060 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 0.3510 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 1.3330 -0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8720 2.1150 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.0280 0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2520 0.5560 1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0900 1.5960 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9850 2.8780 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 3.1860 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 3.7130 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 2.7270 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 1.1860 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 0.8320 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1840 2.0230 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7210 0.3910 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 1.8190 -0.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 -0.9880 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 -1.9810 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1710 -1.6990 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0910 -2.9750 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -2.0760 1.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 -1.1710 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 -1.0270 -1.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 1.3240 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1660 2.1600 -1.2590 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 61 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 61 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 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 35 1 0 0 0 0 19 21 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 23 27 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 35 1 0 0 0 0 30 42 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 53 1 0 0 0 0 42 54 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 44 53 1 0 0 0 0 45 48 1 0 0 0 0 45 47 1 0 0 0 0 45 46 1 0 0 0 0 49 52 1 0 0 0 0 49 51 1 0 0 0 0 49 50 1 0 0 0 0 54 55 1 0 0 0 0 54 60 2 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 61 62 1 0 0 0 0 M END > 76-25-5 > -4.32 $$$$ c1(cccc3)c3sc2c1cccc2 Tingjun 3D 21 23 0 0 0 0 0 0 0 0 1 V2000 0.7220 0.1910 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 1.2670 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 2.2930 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 1.0340 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 1.8760 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -0.2620 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 -0.4300 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.3490 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.1020 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.3010 0.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.1030 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 0.1920 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6400 1.2680 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.2940 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0150 1.0340 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 1.8740 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -0.2640 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 -0.4350 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.3500 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 -2.3640 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 20 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 M END > 132-65-0 > -4.38 $$$$ OC(c2c(Cl)cccc2)(c3cncnc3)c1ccc(Cl)cc1 Tingjun 3D 34 36 0 0 1 0 0 0 0 0 1 V2000 -0.3100 -0.2550 -2.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.3340 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -0.2410 -0.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0950 0.9660 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 0.9740 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -0.4180 1.3880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 2.1690 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8140 2.1610 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 3.3800 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 4.2940 0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 3.4150 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 4.3610 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 2.2350 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 2.3140 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6470 -1.6470 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 -2.2560 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -1.7470 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 -3.5030 1.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -4.1720 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 -5.1770 0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -3.7170 -0.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -2.4630 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -2.1260 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2810 -0.0370 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 0.6260 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 1.0580 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.7470 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.2690 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 0.1970 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 0.3290 0.8320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6490 -0.4660 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4000 -0.9070 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -0.5820 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -1.1170 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 24 1 0 0 0 0 3 15 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 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 22 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 33 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 33 34 1 0 0 0 0 M END > 60168-88-9 > -4.38 $$$$ O=C(C(c(cc(OC)c(OC)c4)c4OC3)C3O2)c1c2c(CC(C(C)=C)O5)c5cc1 Tingjun 3D 51 55 0 0 1 0 0 0 0 0 1 V2000 -0.4310 -2.3090 2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 -1.2810 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -0.0260 1.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2800 0.0240 2.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2300 -0.0330 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 -1.1910 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -2.1790 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1630 -1.1020 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 -2.3050 -0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9800 -2.5200 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8290 -2.1100 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1310 -3.6000 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9500 -2.1040 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 0.1470 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 0.1540 -1.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3610 1.3970 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7040 2.0990 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 1.8250 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1980 1.1980 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1240 1.2990 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 2.2830 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 1.1940 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 2.3530 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 2.4100 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 2.5000 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 3.3520 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 1.2440 1.2930 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2970 1.5420 2.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 1.1620 0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -1.2810 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6010 -0.0740 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -0.1140 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 0.9910 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 1.3600 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7360 1.8190 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9430 0.2100 -1.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4120 0.5660 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.3640 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6130 1.7180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 2.4640 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 1.7250 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0190 2.0350 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 -0.6320 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -1.6320 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0760 -0.4840 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -1.1860 -1.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 -1.3180 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 -2.5340 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 -3.4670 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 -2.5090 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -3.4450 0.6060 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 30 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 27 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 14 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 31 1 0 0 0 0 30 50 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 46 1 0 0 0 0 38 39 1 0 0 0 0 38 43 2 0 0 0 0 39 42 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 43 45 1 0 0 0 0 43 44 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > 83-79-4 > -4.42 $$$$ Tingjun 3D 42 43 0 0 1 0 0 0 0 0 1 V2000 1.6700 -3.7270 1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -3.6010 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -4.5050 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -4.1080 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -2.4460 1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -2.7050 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 -2.1780 2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1050 -1.2020 0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1870 -0.6370 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -0.2680 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 1.1050 1.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 1.4920 1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 1.9990 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 3.0500 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 1.5220 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5310 0.1770 1.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -0.1810 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 -0.7130 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -1.7550 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 2.3580 2.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 3.2530 2.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.5080 -0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4140 -2.3910 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -0.3870 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 0.7730 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 0.9160 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 1.7680 -2.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.6460 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 1.6130 -2.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 2.5590 -3.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 3.2650 -3.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 0.4890 -2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 0.3830 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.5040 -1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 -1.3790 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -1.8940 -1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -2.6510 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -1.0410 -1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2760 -2.4700 -2.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -2.7820 -3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -3.3470 -2.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -1.7360 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 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 22 1 0 0 0 0 8 10 1 0 0 0 0 10 18 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 20 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 36 1 0 0 0 0 22 24 1 0 0 0 0 24 34 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 34 35 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 40 1 0 0 0 0 M END > 5635-50-7 > -4.43 $$$$ O=C(CCCN2CCC(c3ccc(Cl)cc3)(O)CC2)c1ccc(F)cc1 Tingjun 3D 49 51 0 0 0 0 0 0 0 0 1 V2000 3.6350 2.8200 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 1.8910 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 1.7090 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 0.8300 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 2.5810 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 1.6350 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 1.7630 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 2.5110 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 0.3750 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 0.6930 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1980 0.0850 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 -0.8660 -0.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 -1.2360 -1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -0.5660 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -2.2190 -2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -1.3110 -1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -1.2380 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 -2.2980 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -0.1970 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8270 -0.1290 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 1.0600 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 1.9330 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6680 1.1590 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 2.0960 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5090 0.0560 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1390 0.1600 1.4930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0350 -1.1370 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6900 -2.0020 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 -1.2290 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3800 -2.1820 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 1.0550 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.1310 -1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.3700 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.5990 1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -0.9810 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -1.0680 0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -0.8350 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 -2.1480 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 0.8560 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 0.4770 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.9790 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 -0.5810 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7660 -0.9100 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -1.2350 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0150 -2.2710 0.9430 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 -0.8360 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4610 -1.3580 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 0.2230 1.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8850 0.5260 2.5360 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 39 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 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 33 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 20 29 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 27 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 48 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 44 46 2 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 M END > 52-86-8 > -4.43 $$$$ CCCCCCCBr Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 2.8890 -0.6260 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.5340 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 -0.7980 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -0.4660 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 0.5780 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 0.7140 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 1.4740 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.4850 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 1.4230 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 0.4200 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -0.6960 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -0.6690 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.6330 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 -0.7650 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 -1.6740 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 -0.9060 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.4460 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 0.2910 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.3360 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8510 0.7400 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 1.6740 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4550 0.8140 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -0.6290 -0.2300 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 M END > 629-04-9 > -4.43 $$$$ Tingjun 3D 44 46 0 0 0 0 0 0 0 0 1 V2000 3.5790 -1.9450 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3640 -2.5390 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -1.3780 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -2.6420 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 -1.0480 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 0.0020 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.6030 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8460 0.6960 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0240 -0.4040 -1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 0.4510 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.2310 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -0.7780 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0410 -1.3920 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 -0.4300 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9730 0.4200 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 0.0210 -2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -0.8780 -3.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 0.7550 -4.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 0.4350 -5.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 1.8900 -3.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 2.4630 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 2.2800 -2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 3.1580 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 1.5580 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 2.0580 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 3.1500 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 1.8440 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 1.5550 1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 1.7490 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 2.1380 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 0.0870 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -0.8790 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -2.2430 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 -2.9930 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -2.6490 1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5770 -3.7050 2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -1.6980 2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -2.0150 3.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 -0.3380 2.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 0.3870 3.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -1.8070 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6080 -2.4340 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0990 -2.4600 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -1.1340 -1.6600 H 0 0 0 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 41 1 0 0 0 0 5 6 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 32 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 39 2 0 0 0 0 39 40 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 41 42 1 0 0 0 0 M END > 50-48-6 > -4.46 $$$$ O=N(c(c(C)c1N(=O)=O)c(c(C(C)(C)C)c1)OC(C)=O)=O Tingjun 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 1.1880 3.1590 -2.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 2.9320 -0.8570 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9550 1.5380 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1870 0.9000 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 1.6570 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 2.5320 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 1.9940 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 1.0280 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -0.4740 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -1.2190 0.5650 N 0 3 0 0 0 0 0 0 0 0 0 0 3.9630 -0.6770 1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4400 -2.3610 0.1120 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2640 0.8430 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -0.5740 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 -1.4560 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -2.6090 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.2240 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -3.3190 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -3.2020 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -2.0900 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 -1.3410 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 -2.7060 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.7380 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -0.7150 -1.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -0.1780 -2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4790 -1.4150 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 0.0000 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 -1.2020 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -2.2770 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 1.5800 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 1.4780 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 1.9810 2.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5800 3.0380 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 1.8970 3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 1.3830 2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 1.0530 1.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 3.7830 -0.0180 O 0 5 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 37 1 0 0 0 0 3 4 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 28 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 2 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 28 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 2 1 M CHG 1 10 1 M CHG 1 12 -1 M CHG 1 37 -1 M END > 2487-01-6 > -4.47 $$$$ Clc1cc(Cl)cc(Cl)c1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -1.3900 2.7800 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.2420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.0840 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 0.1490 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 -1.1570 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7150 -2.5920 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -1.2510 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -2.2230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -0.0840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.1880 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 1.1680 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 2.0740 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 108-70-3 > -4.48 $$$$ CC1(CC(C)CC1)C Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -1.5350 0.1140 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -0.8360 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7660 0.5130 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 0.8110 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -0.0750 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -0.9990 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 -1.8810 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.3580 -1.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.1150 0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4170 -0.1200 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.5910 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -0.6120 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 0.0730 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.6000 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 1.2980 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 2.0000 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 1.6660 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 1.2340 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 2.1170 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 1.2210 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -0.6110 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -1.5750 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 0.0870 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -0.7610 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 21 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 4516-69-2 > -4.48 $$$$ FC(F)(F)c4cc1c(cc4)Sc3c(cccc3)N1CCCN2CCN(C)CC2 Tingjun 3D 52 55 0 0 0 0 0 0 0 0 1 V2000 0.9670 -5.2350 0.0950 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -4.3010 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 -3.4990 -1.1240 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -4.9720 -1.8410 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -3.5300 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -2.3930 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8770 -2.1680 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.4870 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6390 -1.8500 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -3.0370 1.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -3.3190 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -3.8580 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -4.7480 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -0.8310 2.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3530 0.2660 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.4570 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 1.3520 -1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5370 1.4920 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2710 2.0540 -1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 2.7430 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0030 1.8640 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 2.4080 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5480 0.9730 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 0.8330 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -0.2290 -0.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 0.7260 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 1.7520 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 0.7460 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 0.4010 -1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 -0.5900 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 0.3780 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 1.3830 -1.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 1.0270 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 2.3360 -1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 1.6350 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 2.6960 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 3.5820 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 3.0320 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 2.2710 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 2.4410 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 2.9400 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 0.8500 0.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 0.6710 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2240 1.2030 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 -0.3900 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3920 1.0340 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 0.3550 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9100 -0.6850 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 0.9380 2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 0.4180 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.4970 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 0.3620 1.9490 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 4 1 0 0 0 0 2 3 1 0 0 0 0 5 12 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 50 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 0 0 0 0 43 46 1 0 0 0 0 43 45 1 0 0 0 0 43 44 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 52 1 0 0 0 0 50 51 1 0 0 0 0 M END > 117-89-5 > -4.52 $$$$ Tingjun 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -1.4900 1.2960 0.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2640 0.5350 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2280 -0.2070 -1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.1120 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.0400 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 1.1060 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7430 2.0290 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 1.0620 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 1.1790 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 -1.3940 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -2.2650 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3200 -1.3940 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 -1.5290 -1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 0.3180 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1800 0.0490 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.2140 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -2.0270 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -1.4560 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2030 -2.4400 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1180 -0.4390 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3050 -0.7390 3.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.8180 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 1.6110 2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 1.0600 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 2.0500 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 -0.8340 -1.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -0.7830 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 1.4830 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 1.3090 -2.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 0.3610 -2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 2.3270 -3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 2.1550 -4.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 3.5430 -3.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 4.7900 -4.8240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 3.7560 -2.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 4.7110 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 2.7370 -1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 2.9510 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 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 28 1 0 0 0 0 14 26 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 22 2 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 28 37 2 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 35 2 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 > 5836-10-2 > -4.53 $$$$ S=P(OC)(OC)Oc1cc(C)c(SC)cc1 Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 -2.1990 1.5590 -1.7690 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.7270 -0.0150 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 0.9440 0.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 0.3780 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9420 0.3210 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 -0.6190 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7640 1.0070 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 -0.8710 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 -1.7760 -0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 -1.3310 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9960 -2.6400 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -2.1180 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 1.2950 1.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.1550 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6470 -0.0590 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -0.8650 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -0.2400 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -1.5760 1.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -1.4620 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.1120 2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 -2.2030 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 0.8210 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 0.6820 -0.1230 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -0.2030 -1.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7650 -1.1780 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 0.3830 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2090 -0.3590 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 2.0530 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 2.8840 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 2.2270 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 3.1760 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 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 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 M END > 55-38-9 > -4.57 $$$$ CC2(C=C3)C(C(O)C1)C(CCC2=CC3=O)C(CC4)C1(C)C4(O)C(COC(C(C)(C)C)=O)=O Tingjun 3D 68 71 0 0 1 0 0 0 0 0 1 V2000 2.8760 0.7210 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 -0.1990 -2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 1.5360 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 0.9400 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4980 0.6140 -0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9980 2.0200 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 2.8410 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2730 2.3690 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 3.3940 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5050 0.0560 0.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1080 0.1650 1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 0.8000 1.2150 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2360 1.0290 2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 2.0740 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 2.6860 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1550 -0.0180 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 -0.6090 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.6830 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 -1.4670 0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9100 -1.7340 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -2.3080 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 -2.3040 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 -3.3590 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3420 -1.7980 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2410 -2.4210 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 -1.9140 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6900 -0.3550 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 0.0000 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -0.7130 -0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3460 1.3790 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5160 1.6920 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.8930 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4120 -1.9870 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 -3.3020 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -3.9930 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -3.7510 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 -3.1580 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4220 -4.1070 0.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -2.8740 1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -0.9800 -0.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4010 -0.1240 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -0.6800 -2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 0.2320 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 0.7680 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 -2.0590 -0.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4590 -2.6170 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 -2.9940 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -1.8470 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 -0.9270 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 -1.3450 1.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -0.8720 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.3770 0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8810 0.7020 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 2.1070 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1040 2.1610 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0650 1.9680 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1710 3.1430 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9850 1.4080 -2.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 3.1090 0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3510 3.0680 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2260 4.1350 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0960 2.8950 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 2.4630 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 2.5120 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.7190 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 3.4390 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8590 -0.0050 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 -2.4930 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 27 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 30 1 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 16 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 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 1 0 0 0 0 32 40 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 45 1 0 0 0 0 40 41 1 0 0 0 0 40 45 1 0 0 0 0 41 44 1 0 0 0 0 41 43 1 0 0 0 0 41 42 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 48 68 2 0 0 0 0 49 50 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 67 2 0 0 0 0 54 55 1 0 0 0 0 54 59 1 0 0 0 0 54 63 1 0 0 0 0 55 58 1 0 0 0 0 55 57 1 0 0 0 0 55 56 1 0 0 0 0 59 62 1 0 0 0 0 59 61 1 0 0 0 0 59 60 1 0 0 0 0 63 66 1 0 0 0 0 63 65 1 0 0 0 0 63 64 1 0 0 0 0 M END > 1107-99-9 > -4.58 $$$$ O=C1c(cccc2)c2N=C(c3ccccc3)O1 Tingjun 3D 26 28 0 0 0 0 0 0 0 0 1 V2000 1.6980 -2.9700 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 -1.8080 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.7060 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -0.9330 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -1.9430 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 0.1510 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -0.0140 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0070 1.4510 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6870 2.3000 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 1.6640 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 2.6780 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.5820 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.8180 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -0.2120 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 -0.1150 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 1.1530 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.0470 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 1.2830 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2740 2.2680 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 0.1510 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 0.2540 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 -1.1110 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 -1.9910 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.2470 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -2.2480 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -1.5000 0.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 22 2 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 M END > 1022-46-4 > -4.61 $$$$ c1(CCc2ccccc2)ccccc1 Tingjun 3D 28 29 0 0 0 0 0 0 0 0 1 V2000 -1.7520 0.5030 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.4230 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 1.3790 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 2.4540 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 1.1670 0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.6590 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 2.1330 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 0.4200 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 1.0100 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 2.0040 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.3380 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4490 0.8080 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.9330 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9460 -1.4590 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 -1.5270 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 -2.5150 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 -0.8560 0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 -1.3320 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -0.8790 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 -1.3200 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7530 -1.7060 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -2.7730 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0170 -1.1630 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 -1.8060 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.2060 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1430 0.6320 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 1.0330 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1710 2.0990 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 103-29-7 > -4.62 $$$$ CC(C2C(COC(C)=O)=O)(CC1)C(CC2)C(CCC3=CC4=O)C1C3(CC4)C Tingjun 3D 59 62 0 0 1 0 0 0 0 0 1 V2000 -2.3730 -2.5180 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -3.2760 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 -3.1490 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 -1.8700 -2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4750 -1.4460 -0.1330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8740 -1.3020 0.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7550 -1.4590 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -0.4270 1.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 1.0390 1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6080 1.3780 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 1.6070 1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 1.1920 -0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 2.4280 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 3.6190 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9990 3.6650 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2880 4.5340 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7040 3.5960 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 2.5480 -1.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8400 -0.8870 2.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.4950 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 -0.1300 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -1.0310 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 0.7360 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 1.2410 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 1.4670 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 -1.7980 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4000 -2.0170 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -3.0800 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -4.0600 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2020 -3.1580 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 -2.7390 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -3.6090 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -2.5980 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -1.1690 -0.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5580 -1.5920 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 -1.5330 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5690 -2.4850 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -1.7070 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.4650 -2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 -0.9310 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7680 0.2750 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.2410 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7890 0.1350 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 -0.4030 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 0.7280 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3490 0.7220 1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 0.3580 -0.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7600 0.7570 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.9820 -0.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6940 0.8810 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 1.4720 1.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -0.1580 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 1.3500 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 2.4390 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 1.0720 2.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 2.4660 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 3.0490 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3950 2.9440 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 2.5730 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 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 47 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 47 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 42 43 2 0 0 0 0 42 49 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 45 53 1 0 0 0 0 45 46 2 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 49 56 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 53 1 0 0 0 0 53 55 1 0 0 0 0 53 54 1 0 0 0 0 56 59 1 0 0 0 0 56 58 1 0 0 0 0 56 57 1 0 0 0 0 M END > 56-47-3 > -4.63 $$$$ OC(C4)CCC1(C)C4=CCC2C1CCC3(C)C2CCC3C(C)=O Tingjun 3D 55 58 0 0 1 0 0 0 0 0 1 V2000 -5.5260 0.9910 0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1530 0.8190 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -0.2550 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7560 -0.9000 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 -0.9050 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 -1.9560 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5400 -0.4480 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -0.0060 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5300 0.5220 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 -0.9720 1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 0.8030 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 1.8720 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 0.6130 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1370 0.5030 -0.2130 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5410 1.6310 -1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 1.7490 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 2.6060 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.4380 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.8320 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 -1.9300 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 -2.8470 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 -2.0270 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 -2.0030 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 -2.9990 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0640 -0.9110 0.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5910 -1.1090 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 0.4450 -0.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2790 0.4940 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 1.6100 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 2.5790 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 1.5680 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5780 0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 2.2020 -0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 2.0800 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.1560 -0.0370 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4040 -0.1580 -1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 0.5750 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8460 -1.1400 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -0.1400 -2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.8520 0.7440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4170 -0.5030 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 -2.1270 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -2.7720 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 -2.7150 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -1.6240 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 -1.8510 1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3240 -2.1520 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 -0.0920 0.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6740 0.3770 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8940 0.4440 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 1.9410 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 2.3230 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 2.4160 0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 2.1890 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7470 -0.2970 -0.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 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 19 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 19 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 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 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 35 48 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 42 43 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 48 49 1 0 0 0 0 48 50 1 0 0 0 0 50 51 1 0 0 0 0 50 55 2 0 0 0 0 51 54 1 0 0 0 0 51 53 1 0 0 0 0 51 52 1 0 0 0 0 M END > 145-13-1 > -4.65 $$$$ Cc1cc(cccc2)c2cc1C Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -2.6780 -1.4970 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1410 -1.3990 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -2.5610 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3830 -1.1580 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.7010 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.3840 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 -2.4720 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 -0.6980 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 -1.3920 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -2.4780 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 -0.6970 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.2410 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4760 0.6940 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4180 1.2350 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.3980 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2990 2.4850 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 0.7140 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.4000 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 2.4880 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.7090 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6950 1.4850 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 2.5660 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 1.2190 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2510 1.2850 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 581-40-8 > -4.72 $$$$ Oc2c3c(cccc3)cc1ccccc12 Tingjun 3D 25 27 0 0 0 0 0 0 0 0 1 V2000 -0.0970 2.6730 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 3.0040 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.2900 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 0.5930 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -0.8200 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -1.5340 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4570 -2.6210 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6800 -0.8640 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -1.4270 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 0.5260 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 1.0500 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.2490 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 2.3360 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -1.4990 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 -2.5870 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 -0.8060 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 -1.5180 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4080 -2.6050 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6260 -0.8490 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -1.4110 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.5390 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 1.0610 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 1.2640 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 2.3440 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 0.6120 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 25 2 0 0 0 0 3 4 1 0 0 0 0 4 12 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 25 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 529-86-2 > -4.73 $$$$ CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C Tingjun 3D 53 56 0 0 1 0 0 0 0 0 1 V2000 5.8730 0.0830 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5260 0.6400 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8260 -0.3760 0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 0.7450 -0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9200 -1.0090 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -2.1510 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -0.6880 -0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 0.4640 -0.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8100 0.4050 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 -0.0320 1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6800 1.3990 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5990 -0.4620 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8990 -1.3610 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.0950 2.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -0.8450 0.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3910 -1.7940 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -1.0800 0.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7320 -1.5900 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -2.1600 -0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 -1.8410 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -3.1310 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -2.3900 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0100 -2.8890 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0450 -3.0570 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -1.0320 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -0.7850 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2570 -1.4680 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4900 0.4480 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 0.7750 -1.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 1.2800 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4770 2.1710 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 1.6010 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 0.5160 1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 1.2100 2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -0.2620 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 -0.0840 0.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3190 -0.6570 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 0.3330 0.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2340 0.7410 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 1.3570 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.0440 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 2.3070 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 1.5840 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.3260 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 2.0540 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 0.2880 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2730 -0.1410 -1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -0.1800 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 0.5650 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 -1.1320 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 1.7240 -0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 2.7590 -1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2810 3.6770 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 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 51 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 38 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 36 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 43 46 1 0 0 0 0 46 47 1 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 51 52 3 0 0 0 0 52 53 1 0 0 0 0 M END > 51-98-9 > -4.79 $$$$ Clc1cc(Cl)c(OP(OC)(OC)=S)nc1Cl Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 5.3550 0.1360 0.4750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6650 -0.0420 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -1.3250 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 -2.1920 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.4840 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 -3.0600 -0.1920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.3450 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3910 -0.4890 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.4620 0.6950 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 1.8900 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 1.9860 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.1100 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 2.0900 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 2.8760 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.0690 0.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2380 -1.4100 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -2.1020 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -1.5950 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.5790 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 0.5250 2.6280 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 0.9110 0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 1.0360 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 2.6680 0.4440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 20 2 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 M END > 5598-13-0 > -4.82 $$$$ CC34CCC2c1c(CCC2C3CCC4O)cc(O)cc1 Tingjun 3D 44 47 0 0 1 0 0 0 0 0 1 V2000 -2.2310 -0.6190 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7390 0.2590 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -0.6220 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 -1.4980 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2370 -0.6490 -0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4950 -1.9070 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6440 -2.0490 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 -2.8030 -0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.8170 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -1.8900 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 -2.7040 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -0.5200 0.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5140 -0.5650 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 -0.3940 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7600 0.8740 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 2.1410 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 2.9440 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 2.4480 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 1.9940 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 1.9420 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 2.8870 0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.7310 -0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0210 0.7940 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 0.5790 0.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6220 0.4490 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5610 1.7110 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 2.5160 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 2.1570 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 1.0400 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5440 1.4110 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.2840 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -0.4750 0.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4200 -1.0470 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -0.8480 1.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -1.8160 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1540 0.9660 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 1.9300 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 -0.1700 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -0.0200 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7270 -0.8910 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 -1.4180 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -2.3110 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 -1.5220 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 -2.5030 0.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 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 22 1 0 0 0 0 12 14 1 0 0 0 0 14 43 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 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 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 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 34 35 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 41 2 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 43 44 1 0 0 0 0 M END > 57-91-0 > -4.84 $$$$ O=C(SCC(Cl)=C(Cl)Cl)N(C(C)C)C(C)C Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -0.4010 2.1670 -0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.3050 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 1.3940 1.7480 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.7640 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 2.1930 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 2.5540 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.5070 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 -0.5580 1.7810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 0.1960 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4500 -1.2950 -1.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2460 1.2500 -2.0810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6720 0.2700 0.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 -1.1120 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8840 -1.0360 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 -1.7220 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -1.0340 -1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -1.9660 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 -2.6480 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -2.0580 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.5580 2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -2.9220 1.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -2.4570 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.5360 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 0.6080 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 1.8700 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 1.8740 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4630 2.0440 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 2.7360 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.5230 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -0.6760 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -1.4840 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8760 -0.2160 -1.0690 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 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 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 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 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 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 M END > 2303-17-5 > -4.88 $$$$ Tingjun 3D 35 36 0 0 0 0 0 0 0 0 1 V2000 -2.7260 -1.3310 -1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -0.5670 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 0.7710 -0.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 1.4720 0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 0.9470 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 2.4730 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5530 1.5590 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 1.3230 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.8580 -2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4790 1.1350 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 2.4000 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -1.0760 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -2.0850 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -0.5560 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -1.3410 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -2.2760 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -0.9400 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 -1.5620 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 0.2380 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 0.5840 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8530 0.5830 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 1.3610 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 1.9320 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9460 1.4130 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 2.0270 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 0.6740 -2.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 0.7380 -3.2800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -0.1190 -2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 -0.7000 -3.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.1710 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -0.8070 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.0500 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 1.9780 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 0.6420 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.2620 -0.8400 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 34 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 32 2 0 0 0 0 19 20 1 0 0 0 0 20 21 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 28 2 0 0 0 0 26 27 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 M END > 1982-47-4 > -4.89 $$$$ Cc2cc1ccc(C)cc1cc2 Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 -3.9760 -0.5430 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 0.2680 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1380 -1.3740 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 -0.8630 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 -0.1060 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5170 -1.0640 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -2.1190 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 -0.6820 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -1.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6190 -2.7010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -1.2490 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9670 -2.0130 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 0.1070 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 0.5370 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 1.0780 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1890 1.1870 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.3200 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.0690 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 2.1230 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 0.6900 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 1.6450 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 2.7070 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 1.2500 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 2.0120 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 23 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 581-42-0 > -4.89 $$$$ ClC(C(Cl)=C(Cl)Cl)=C(Cl)Cl Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.0810 -1.6830 -1.4210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.4920 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -0.4910 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -1.6660 1.4390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 0.3340 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 0.3160 0.2250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 1.5000 -1.5380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 0.3410 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 1.5250 1.5160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.3150 -0.2190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 87-68-3 > -4.91 $$$$ NS(c1cc(N(=O)=O)c(N(CCC)CCC)c(N(=O)=O)c1)(=O)=O Tingjun 3D 41 41 0 0 0 0 0 0 0 0 1 V2000 5.4700 -0.2850 -1.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 0.5030 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7350 -0.4660 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 -0.1540 0.2420 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -0.0610 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 1.1600 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 2.0640 -0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.2270 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.5630 -0.3250 N 0 3 0 0 0 0 0 0 0 0 0 0 0.6050 3.1010 -1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 3.0810 0.6400 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1240 0.1150 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 0.2370 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 0.5930 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 0.9430 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 1.4430 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -0.5500 -2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.1350 -3.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.9670 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9170 -1.6660 -2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 -1.2760 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -2.3950 -2.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 -2.2030 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 -0.3080 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 -0.0640 0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1850 -1.3970 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 0.2390 2.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3400 -0.4280 3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 0.2500 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 1.6310 2.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 1.6120 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 2.0070 3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1220 2.3420 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -1.0860 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -2.3490 0.4870 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0270 -3.0080 -0.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 -2.6990 1.6250 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2810 -1.1880 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7530 -2.1490 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -1.3920 0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 1.1160 0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 40 2 0 0 0 0 4 41 2 0 0 0 0 5 38 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 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 12 34 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 24 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 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 33 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 2 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M CHG 1 35 1 M CHG 1 37 -1 M END > 19044-88-3 > -5.16 $$$$ Clc1ccc(c2ccccc2)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -5.2480 0.0160 0.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 0.0030 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 -1.1200 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.9940 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -1.1270 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -2.0080 0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.0120 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 -0.0090 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 1.1080 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 1.9740 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 1.1270 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 2.0030 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 0.0160 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 0.0250 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 -1.1090 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4540 -1.9770 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 -1.1200 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9950 -2.0010 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 1.1080 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.9850 -0.8440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 1.1180 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3700 1.9950 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 15 2 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2051-62-9 > -5.2 $$$$ CCCCCCc1ccccc1 Tingjun 3D 30 30 0 0 0 0 0 0 0 0 1 V2000 -3.3460 0.8790 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 1.8320 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 0.5530 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1170 0.1490 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 1.0500 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.7510 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1810 1.5170 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0650 -0.2670 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -0.0450 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 -0.8930 0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8290 -1.0900 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 -1.9840 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -1.4510 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.3270 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 0.5280 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 0.0760 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -1.2300 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -1.7800 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -1.9830 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0290 -0.5020 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.6220 0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.0140 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.2680 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 2.1450 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 0.7910 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 1.2950 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -0.3400 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -0.7220 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.9850 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -1.8690 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 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 29 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 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 1077-16-3 > -5.21 $$$$ Oc1cc(ccc3c2CCC4(C)C3CCC4=O)c2cc1 Tingjun 3D 38 41 0 0 1 0 0 0 0 0 1 V2000 -6.1160 0.1460 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3850 -0.7840 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 0.1950 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -0.9650 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4560 -1.9340 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -0.8780 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 -2.0450 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -3.0200 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 -1.9790 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -2.9060 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 -0.7460 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.4560 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 1.8120 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 2.3860 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 2.3660 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 1.7870 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1220 2.7360 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.7190 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 0.6020 -0.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1020 0.7400 -1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 1.6760 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -0.0680 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 0.7480 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 -0.6670 0.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8440 -0.6130 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 -1.7760 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5410 -2.6990 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 -2.0340 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -1.1550 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4160 -1.3530 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7420 -1.4970 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 0.3260 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 1.1860 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.3900 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 1.5380 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 2.5340 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 1.4420 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 2.3370 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 37 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 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 24 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 19 32 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 2 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 517-09-9 > -5.24 $$$$ Tingjun 3D 52 54 0 0 1 0 0 0 0 0 1 V2000 1.6560 -2.2210 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 -1.1080 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -0.8080 1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 -1.9160 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -2.8830 1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -1.8310 2.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -1.8440 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -3.0190 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 -3.9910 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 -2.9580 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 -3.8740 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -1.7240 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -1.6840 -1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.5430 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4480 0.6280 -1.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 1.7910 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 2.1060 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5640 1.4240 -2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 3.2950 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 3.5560 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2680 4.1520 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 5.0750 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 3.8430 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 4.5280 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 2.6690 0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 2.4430 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.6060 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.3050 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 0.1160 0.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6230 0.4440 -0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 0.2870 0.9330 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7640 -0.4750 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2820 0.8080 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 1.7790 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 0.2120 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 -1.1460 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -1.6760 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5980 -1.0580 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0780 -1.7790 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 0.8870 -2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.8770 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5540 0.2850 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 1.0170 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 1.1860 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 2.6260 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8450 3.2600 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 2.7530 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 2.9970 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 0.9840 2.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -0.0490 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 1.6240 3.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 1.2420 3.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 29 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 8 2 0 0 0 0 7 27 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 27 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 44 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 44 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 36 37 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 44 45 1 0 0 0 0 44 49 1 0 0 0 0 45 47 1 0 0 0 0 45 48 1 0 0 0 0 45 46 1 0 0 0 0 49 51 1 0 0 0 0 49 52 1 0 0 0 0 49 50 1 0 0 0 0 M END > 26002-80-2 > -5.24 $$$$ c1(c(cccc3)c3cc2)c2cccc1 Tingjun 3D 24 26 0 0 0 0 0 0 0 0 1 V2000 -0.7190 -0.3600 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -0.3580 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 -1.5330 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -2.5180 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9040 -1.4850 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -2.4080 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2630 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.2270 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8200 0.9150 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 1.8620 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 0.8840 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 2.0860 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 3.0410 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 2.0850 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 3.0390 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.8830 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 0.9160 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3510 1.8630 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5600 -0.2600 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6470 -0.2210 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9070 -1.4830 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 -2.4040 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -1.5340 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -2.5190 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 2 0 0 0 0 1 23 1 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 85-01-8 > -5.26 $$$$ CC(c1c(O2)cc(OP(OCC)(OCC)=S)cc1)=C(C2=O)Cl Tingjun 3D 38 39 0 0 0 0 0 0 0 0 1 V2000 -4.6000 2.2920 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6100 2.4670 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 2.8820 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 2.6990 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 0.8400 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 0.5170 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -0.8250 0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5570 -1.8450 0.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -1.2200 1.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0790 -2.2720 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -0.2520 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.6790 1.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -0.3420 0.0160 P 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 1.0360 0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8960 1.5010 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6910 1.4620 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1920 0.8650 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 2.9250 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 3.5640 0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 3.3330 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 2.9690 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -1.3970 0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 -2.7900 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -3.2500 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8950 -2.9740 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -3.3890 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8980 -3.2420 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6550 -4.4600 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -2.9000 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.3260 -1.8040 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.1010 0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 1.8580 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 1.4810 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 2.5390 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1490 -0.1730 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 -1.5850 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6160 -2.4970 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7590 0.0880 -0.8400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 35 2 0 0 0 0 6 33 2 0 0 0 0 6 7 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 31 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 30 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 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 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 M END > 56-72-4 > -5.38 $$$$ OC1C=CC2C1C3(C(Cl)=C(C2(C3(Cl)Cl)Cl)Cl)Cl Tingjun 3D 23 25 0 0 1 0 0 0 0 0 1 V2000 2.4500 1.0640 -0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 1.9840 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.4530 0.6090 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2350 0.9820 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.0330 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.4180 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.8000 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2530 -2.8760 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -0.8780 -0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7780 -0.7110 -1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 0.2840 0.5480 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1990 -0.0630 1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 1.1940 0.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9010 0.5110 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 1.1140 2.3690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.6810 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -0.7510 -0.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2550 0.7760 -1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 1.4240 -1.7230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 1.3050 -2.5560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 -1.8480 -2.1190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -1.9330 0.9210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.9020 0.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 23 1 0 0 0 0 14 16 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 M END > #2597-11-7 > -5.46 $$$$ N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -3.4770 1.7330 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 1.1580 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.4390 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -0.9690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 -1.8300 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6740 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -3.4130 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -0.9670 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 -1.8260 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 0.4400 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4670 1.1600 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.7340 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.1370 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.8780 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 3 0 0 0 0 13 14 1 0 0 0 0 M END > 1897-45-6 > -5.64 $$$$ O=N(=O)c1cc(C(F)(F)F)cc(N(=O)=O)c1N(CCC)CCC Tingjun 3D 39 39 0 0 0 0 0 0 0 0 1 V2000 -0.5510 3.1080 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 2.3600 -0.1190 N 0 3 0 0 0 0 0 0 0 0 0 0 0.1390 2.6320 -1.1700 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.1550 1.0830 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 1.1990 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 2.1880 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 0.0720 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 0.2030 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4400 1.1260 0.7600 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4810 0.5950 -1.3420 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 -0.9600 0.1720 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 -1.1680 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 -2.0770 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -1.2700 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 -2.6470 -0.2100 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.2320 -3.3880 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -3.0010 0.6730 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4310 -0.1480 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.2660 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 -0.9490 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -1.3590 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.8150 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -0.0480 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -0.6930 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 0.5000 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 0.9240 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 0.4050 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 1.4130 -3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 1.7100 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 0.5540 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8790 0.2250 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.5980 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 0.4760 2.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 1.2370 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 0.7170 2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.8750 2.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.1390 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 -0.8500 4.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -1.6690 2.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 5 2 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 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 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M CHG 1 15 1 M CHG 1 17 -1 M END > 1582-09-8 > -5.68 $$$$ S=P(OCC)(OCC)SCSc1ccc(Cl)cc1 Tingjun 3D 34 34 0 0 0 0 0 0 0 0 1 V2000 3.8670 -1.5530 0.0600 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 -0.8010 -0.0960 P 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.4440 1.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 0.5440 2.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.0840 3.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 0.8940 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 1.7100 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 1.3780 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 2.4870 2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 2.1470 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 0.7030 -0.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.9150 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 1.5270 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -0.0330 -2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 1.6410 -2.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 2.5990 -2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 1.8320 -3.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.0550 -2.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -1.9860 -1.1310 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -3.1180 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -4.0800 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 -2.7600 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -3.4030 -0.0320 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.7350 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -0.8390 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -1.1550 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.4990 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 1.1930 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 0.9390 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 2.6080 -0.0550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7780 0.0440 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 0.3850 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3840 -1.2960 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 -1.9840 -1.5780 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 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 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 31 33 1 0 0 0 0 33 34 1 0 0 0 0 M END > 786-19-6 > -5.74 $$$$ Clc1cccc(c2cc(Cl)ccc2)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7310 -2.5110 -0.6400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -1.0900 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.0250 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.0080 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 1.1740 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 2.0500 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 1.1960 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 2.0980 0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.0730 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 0.0760 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.0650 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.9440 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8650 -1.0890 0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -2.5160 0.6290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 0.0250 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6370 0.0040 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.1710 -0.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 2.0440 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 1.1970 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9300 2.1000 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -1.0720 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -1.9570 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2050-67-1 > -5.8 $$$$ Cc1c(cccc3)c3cc2c1cccc2 Tingjun 3D 27 29 0 0 0 0 0 0 0 0 1 V2000 0.0310 -2.6080 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -2.9650 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8960 -3.0530 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -3.0090 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -1.0900 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -0.3660 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.9890 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 -2.0700 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 -0.2490 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 -0.7610 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 1.1370 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 1.7130 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 1.7840 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 2.8710 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.0500 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.7300 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0090 2.8180 0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 1.0430 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -0.3760 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 -0.9970 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -2.0770 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 -0.2550 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6550 -0.7650 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6490 1.1320 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 1.7100 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 1.7760 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 2.8630 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 19 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 26 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 779-02-2 > -5.89 $$$$ c12c3c4ccc1CCCc2ccc3CCC4 Tingjun 3D 32 35 0 0 0 0 0 0 0 0 1 V2000 -0.7080 0.0000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 0.0000 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.2270 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -2.4320 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -3.3820 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 -2.4320 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -3.3820 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -1.2280 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.2590 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -2.1360 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -1.3490 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5390 -0.0020 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4020 -0.0060 -1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 0.0020 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 1.2560 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 2.1290 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 1.3510 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 1.2260 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6960 2.4310 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 3.3810 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6920 2.4320 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 3.3830 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 1.2280 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 1.2590 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 1.3580 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 2.1330 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5390 0.0010 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6190 0.0030 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -0.0010 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -1.2570 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -1.3500 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3160 -2.1300 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 1 2 2 0 0 0 0 2 23 1 0 0 0 0 2 3 1 0 0 0 0 3 30 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 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 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 1732-13-4 > -5.96 $$$$ Clc1cc(c2ccccc2Cl)c(Cl)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -3.9830 2.2190 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 0.8400 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.0120 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 2.0160 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 -0.1070 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 0.1010 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.1130 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 -0.0220 2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7440 0.2830 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2140 0.2820 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 0.4500 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5960 0.5810 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 0.4480 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.5780 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5430 0.2730 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 0.2690 -2.7260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 -1.3940 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -2.8230 -0.1700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.5550 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -2.5510 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.4380 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -0.5730 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 17 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 37680-65-2 > -6.02 $$$$ S=P(OC)(OC)Oc(cc(Cl)c(Br)c1)c1Cl Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.6990 2.0670 1.7800 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.5370 0.6050 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.8650 -0.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -0.1890 -1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.2400 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -1.1540 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 0.0240 -2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 -0.4890 0.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.0010 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4440 0.5630 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -0.8530 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0140 0.6360 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.4830 0.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -0.2800 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6070 0.9920 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 1.8890 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 1.1310 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 2.7350 0.1960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7880 -0.0020 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6470 0.0980 -0.1150 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 -1.2750 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8470 -2.1640 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -1.4110 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -3.0010 0.7700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 23 24 1 0 0 0 0 M END > 2104-96-3 > -6.09 $$$$ ClC1(C2C4C5C(O5)C(C4)C23)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl Tingjun 3D 27 31 0 0 1 0 0 0 0 0 1 V2000 1.4810 -2.4670 1.6170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 -0.9450 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0110 -0.1740 0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3570 -1.1500 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 0.1710 1.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3130 0.2960 2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 -0.9450 0.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3810 -1.7400 1.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -0.2450 -0.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0690 -0.2720 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 -1.2810 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4840 0.8240 -0.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7310 1.5570 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 1.3910 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 1.5930 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 2.3060 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 0.7210 -0.7800 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1100 1.8150 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 -0.2590 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -0.6200 1.5610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.4960 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 1.4170 -1.3440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 0.5900 -0.6610 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6600 2.0160 0.9750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5700 -1.0910 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 -2.0960 -1.4890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.9080 -1.8040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 M END > 72-20-8 > -6.18 $$$$ Clc1ccc(c2ccc(cc2Cl)Cl)cc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 5.2510 -0.0010 0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 0.0130 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8170 0.5820 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.0150 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.5920 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8810 1.0350 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 0.0290 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 0.0060 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -1.2170 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8300 -2.1280 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -1.2810 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2820 -2.2350 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -0.1260 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 1.0960 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 1.9940 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 1.1610 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 2.7100 -0.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2690 -0.2100 0.0830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -0.5360 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -0.9760 -1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 -0.5410 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.9800 -1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 19 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 7012-37-5 > -6.21 $$$$ ClC(C(Cl)=C1Cl)(C2C(O4)C4C(Cl)C23)C(Cl)(Cl)C13Cl Tingjun 3D 23 26 0 0 1 0 0 0 0 0 1 V2000 2.0210 -1.8730 -1.6640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -0.6110 -0.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2350 0.6800 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4800 1.2930 -2.6790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.1820 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.8580 0.3900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 -0.7310 -0.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1170 -0.4620 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 -1.6240 -0.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0310 -2.3850 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -1.5540 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 -0.3900 -0.8360 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8280 -0.2430 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 1.0660 0.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5610 1.8820 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 1.5200 1.0920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4050 0.4260 1.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8520 0.3930 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 -0.0640 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 1.2790 0.5310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4940 -1.4830 1.2650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 0.0360 1.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7700 -1.1940 2.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 22 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 1024-57-3 > -6.29 $$$$ Tingjun 3D 46 48 0 0 1 0 0 0 0 0 1 V2000 4.9960 0.8180 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 1.5230 0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6350 -0.0410 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 1.3150 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 0.3730 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9900 -0.3210 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.3580 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9640 -0.6710 0.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 -1.1930 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1840 -0.0840 -1.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9440 -0.0300 -2.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 -1.2320 -1.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -0.9840 -1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5950 -2.5340 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2010 -3.0840 -1.2930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3580 -3.7280 -1.7870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 1.2480 -0.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1640 2.1180 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.5050 -0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 1.7870 0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 2.0800 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3720 2.7280 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 2.6690 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.8200 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.1550 2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 0.5290 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.9880 2.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5740 -1.4920 3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -1.4800 1.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -2.3650 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 -0.8440 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7350 -1.4320 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 -0.8110 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.4050 -2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -2.3250 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7720 -0.8030 -3.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4220 -1.2660 -4.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4890 0.3930 -3.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 0.8660 -4.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9970 0.9660 -2.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5760 1.8840 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 0.3530 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1760 0.7880 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0380 0.2970 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 0.7960 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 1.5070 -1.6260 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 10 1 0 0 0 0 5 17 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 17 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 1 0 0 0 0 19 46 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 44 2 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 42 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 42 43 1 0 0 0 0 44 45 1 0 0 0 0 M END > 52645-53-1 > -6.29 $$$$ Clc1ccc(Cl)c(c2ccccc2)c1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 4.2230 -1.9530 -0.1370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -0.6900 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 0.6210 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 0.8240 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 1.6830 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 2.7010 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 1.4420 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 2.8280 0.2090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7270 0.1280 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7320 -0.1110 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.5860 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -0.7850 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -0.8130 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -1.1900 2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5070 -0.5550 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5810 -0.7270 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.0760 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4280 0.1250 -2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 0.1420 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 0.5170 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 -0.9420 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -2.5820 -0.1560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55702-45-9 > -6.29 $$$$ ClC1(C(Cl)=C2Cl)C(C3Cl)C(C=C3)C2(Cl)C1(Cl)Cl Tingjun 3D 22 24 0 0 1 0 0 0 0 0 1 V2000 2.7270 -2.0190 -0.4980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -0.5080 -0.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5020 -1.7550 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 -2.9870 -1.5220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 -1.3240 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -2.0550 2.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 0.2870 -0.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4440 0.8300 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -0.2470 -0.5520 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0050 -1.3250 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 0.4810 -1.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 1.1570 0.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0330 2.2180 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 1.0020 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 1.4570 2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 0.2510 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 0.0100 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.3990 0.6730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9780 0.8270 2.2030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 0.6010 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 2.0230 -1.8760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 0.6770 -0.4700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 5 2 0 0 0 0 3 4 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 M END > 76-44-8 > -6.32 $$$$ Clc(cc(Cl)cc2)c2c1ccc(Cl)cc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.7590 1.9940 1.8820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 0.8660 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8930 0.8290 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4710 1.4930 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -0.0660 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -0.1230 -0.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -0.9180 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -1.6160 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.8800 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -1.5530 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.0090 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 0.0040 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 -0.9220 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8380 -1.6180 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7950 -0.9580 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -1.6760 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -0.0720 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2540 -0.1170 0.1590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 0.8500 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 1.5360 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.8880 -0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 2.0490 -1.8300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 2437-79-8 > -6.51 $$$$ ClC(Cl)(Cl)C(c1ccc(Cl)cc1)c(cccc2)c2Cl Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -0.2160 3.8170 0.7380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 2.4690 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 2.5770 -1.8810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 2.8650 -0.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2270 1.0480 0.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2800 1.2230 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.4570 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -0.9080 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 -1.6070 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.4380 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.4890 -0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -0.6230 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4080 -1.2750 -0.0760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 0.7120 0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5070 1.3500 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3580 1.2380 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2920 2.2750 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 0.0150 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5240 -0.4090 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 -0.0580 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5290 -1.3120 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -1.6130 -2.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3670 -1.8320 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1490 -2.5340 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1960 -1.4430 0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 -1.8520 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 -0.5310 1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -0.1190 2.7750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 789-02-6 > -6.62 $$$$ O=P(Oc1ccc(O)cc1C)(Oc2cc(O)ccc2C)Oc3c(O)cccc3C Tingjun 3D 50 52 0 0 1 0 0 0 0 0 1 V2000 1.1510 -0.0040 2.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -0.1310 1.6350 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.7020 -1.4400 1.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -1.6150 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -2.2730 -0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -2.6400 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -2.4530 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 -2.9550 -2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -1.9870 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -2.1400 -2.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -2.4440 -3.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -1.3460 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9500 -0.9790 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -1.1610 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3750 -0.4440 2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 0.6290 1.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 -0.8260 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.5870 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 1.0870 1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 2.1070 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 1.9940 -0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 1.1350 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 2.9550 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3620 2.8160 -2.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.8800 -2.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 4.0390 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 4.7760 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 4.1530 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 4.9880 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 3.1950 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8870 3.3110 2.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 2.9360 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 2.7460 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 4.3560 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -0.1890 0.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.8590 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -0.4170 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.5560 -2.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.8880 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5720 -0.9430 -2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -0.5910 -3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 -1.9460 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 -2.3700 -1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 -2.4140 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5090 -3.1980 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -1.8920 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 -2.4540 1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 -2.6480 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -3.4180 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -1.7810 2.5550 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 19 1 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 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 21 1 0 0 0 0 20 30 2 0 0 0 0 21 22 1 0 0 0 0 21 23 2 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 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 36 46 2 0 0 0 0 36 37 1 0 0 0 0 37 40 2 0 0 0 0 37 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 44 2 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 46 47 1 0 0 0 0 47 50 1 0 0 0 0 47 49 1 0 0 0 0 47 48 1 0 0 0 0 M END > 1330-78-5 > -6.7 $$$$ CCCCCCCCCCCCCCCC(O)=O Tingjun 3D 50 49 0 0 0 0 0 0 0 0 1 V2000 7.0350 0.4740 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 0.8170 1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -0.3950 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 1.2770 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2710 0.1350 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 1.0200 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 -0.1000 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -1.0570 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 -1.2350 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9070 -1.9590 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -0.9210 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -1.8260 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -0.9080 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 0.3210 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 0.3560 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 1.2220 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 0.4060 -0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 1.3850 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 0.3910 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4350 -0.6930 -0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -0.5420 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 -1.6660 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -0.7770 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -1.6190 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9080 -1.0350 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 0.4940 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 0.3470 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 1.3270 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 0.9190 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 1.8510 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 1.1750 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.1160 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 0.3050 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -0.9860 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -0.6060 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.3990 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -1.0900 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2110 0.4800 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 0.0310 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 1.2520 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 1.1600 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.9520 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 1.6670 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2320 0.2140 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9140 0.7810 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 -0.5250 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0740 -0.5270 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5450 0.2620 1.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0790 -0.3280 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3740 -1.7090 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 50 2 0 0 0 0 48 49 1 0 0 0 0 M END > 57-10-3 > -6.81 $$$$ ClC(Cl)(Cl)C(c2ccc(OC)cc2)c1ccc(OC)cc1 Tingjun 3D 36 37 0 0 0 0 0 0 0 0 1 V2000 -0.0880 2.9390 1.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 2.9820 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 3.7500 -0.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 4.1320 -0.5880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.5800 -0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 1.8240 -1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 0.6930 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 0.5040 -1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 0.9510 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 -0.2400 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -0.3670 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6650 -0.8050 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -1.5000 -0.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -1.7820 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -0.8730 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3870 -2.1830 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 -2.5470 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -0.6560 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 -1.1010 1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 0.0800 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 0.1720 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 0.7660 -0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.3920 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 -0.7040 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5910 -1.1730 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -2.0640 -1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 -0.8180 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.6800 -0.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 -1.4380 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3540 -2.2730 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2030 -0.5170 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -1.4090 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 0.3410 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.6710 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.1200 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 2.0150 0.9770 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 4 1 0 0 0 0 2 3 1 0 0 0 0 5 6 1 0 0 0 0 5 22 1 0 0 0 0 5 7 1 0 0 0 0 7 20 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 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 35 2 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 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 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 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 M END > 72-43-5 > -6.89 $$$$ O=C(OCC(CC)CCCC)c1ccccc1C(OCC(CC)CCCC)=O Tingjun 3D 66 66 0 0 1 0 0 0 0 0 1 V2000 0.5150 2.2460 -2.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 2.2930 -1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.1330 -0.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 2.0940 -0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 3.1190 -0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 1.7540 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6360 1.1660 0.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3540 0.1370 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 1.2910 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0360 0.5850 2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 0.9720 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 2.6810 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 3.4200 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 3.0180 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 2.6700 3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1350 1.3530 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 0.7000 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4380 2.3750 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 1.1140 -1.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6070 1.3090 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 1.8540 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 -0.2850 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5230 -0.3110 -3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -0.4890 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9770 -1.3940 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -1.2140 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -2.3570 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.4800 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8360 2.5690 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 3.4570 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 3.9030 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 3.8030 1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9650 4.4960 2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 3.2740 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 3.5560 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 2.3870 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 1.9830 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0530 2.0260 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 1.0830 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 -0.2100 -1.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -0.7130 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -0.4760 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 -0.2280 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.2350 -0.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4940 -2.4050 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -2.9860 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 -4.0460 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6740 -2.6130 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -2.9020 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -1.8640 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 -3.3750 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -3.4230 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -2.8400 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -3.9250 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -2.6940 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -2.2860 1.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -2.8690 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.2640 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5170 -2.2750 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -1.8590 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -1.6010 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -3.6520 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -4.3430 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -3.5760 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -4.0870 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 1.4590 -2.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 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 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 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 38 2 0 0 0 0 30 31 1 0 0 0 0 30 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 66 2 0 0 0 0 39 40 1 0 0 0 0 40 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 53 1 0 0 0 0 46 47 1 0 0 0 0 46 48 1 0 0 0 0 46 49 1 0 0 0 0 49 52 1 0 0 0 0 49 51 1 0 0 0 0 49 50 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 65 1 0 0 0 0 62 64 1 0 0 0 0 62 63 1 0 0 0 0 M END > 117-81-7 > -6.96 $$$$ Clc(ccc(Cl)c2)c2c1cc(Cl)ccc1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5010 2.1450 -1.8420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.9540 -0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 0.9340 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 1.6570 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 -0.0190 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.0280 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.9500 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -2.1300 1.2350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -0.9340 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -1.6660 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.0270 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7310 0.0280 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.9240 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0540 -1.6480 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 -0.9420 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 -2.1130 -1.2440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.0200 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 -0.0340 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 0.9290 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.6510 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 0.9500 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 2.1340 1.8480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 35693-99-3 > -7 $$$$ Clc2c(ccc(Cl)c2Cl)c1c(Cl)c(Cl)ccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.8750 -2.1140 1.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -0.7570 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.1100 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 1.2100 -0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 1.9020 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 1.4430 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 2.3040 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 0.5850 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1680 0.9620 0.0900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.5220 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.5870 1.6280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7560 -0.0900 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 0.5780 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 1.6990 1.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0300 0.3180 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1840 1.0920 1.7370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 -0.6000 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5850 -0.8160 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 -1.2470 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -1.9540 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -0.9950 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -1.5220 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52663-62-4 > -7.05 $$$$ Clc(c(Cl)c(Cl)c(Cl)c2)c2c1ccccc1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.6110 2.7520 -0.2230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 1.2290 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 1.1890 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 2.6680 -0.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5240 -0.0440 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2590 -0.1090 0.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -1.2280 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5200 -2.7860 0.2130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.1870 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -2.1190 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 0.0340 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 0.0040 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 0.4580 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 0.8420 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8990 0.4300 1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4490 0.7900 1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.0560 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 -0.0690 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8890 -0.5250 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 -0.9090 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -0.4980 -1.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -0.8650 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 33284-53-6 > -7.16 $$$$ CCCCCCCCCCCCCCCCO Tingjun 3D 51 50 0 0 0 0 0 0 0 0 1 V2000 7.1990 -0.8420 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9030 -1.0640 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6270 -1.7530 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7810 -0.5940 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 0.3090 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7040 0.0200 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 1.1500 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3700 0.7930 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8330 1.6830 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 1.1280 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 -0.2380 -1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 0.2260 -1.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -1.0620 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -0.8280 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 -1.5760 -0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 -1.3860 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 0.1870 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.3480 1.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 0.8850 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5710 0.9980 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 1.6860 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 1.6360 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 0.1720 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.8600 -1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -0.4120 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 -0.7840 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9280 -1.3530 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -1.5300 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -0.1210 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 -0.9070 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 0.3680 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 0.9050 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 1.3110 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.7580 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1830 0.3820 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 1.2110 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 0.0900 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0680 -0.8020 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6600 -1.1110 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 -1.6630 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0050 -0.5400 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5610 -1.4610 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 -0.3470 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9960 0.6170 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6010 0.6780 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4550 1.5660 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 0.4770 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6310 1.3260 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4040 0.4680 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7200 -0.7080 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -1.4620 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 M END > 36653-82-4 > -7.26 $$$$ ClC12C3C(C4C=CC3C4)C(C2(Cl)Cl)(Cl)C(Cl)=C1Cl Tingjun 3D 26 29 0 0 1 0 0 0 0 0 1 V2000 -1.8670 2.1790 -0.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3400 0.6360 0.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1080 1.0390 0.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1180 2.1200 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.0990 -0.8650 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1510 0.6950 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.3080 -1.0770 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7960 -0.5630 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -1.2270 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -2.2590 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -0.5320 1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -0.9070 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 0.8330 0.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0210 1.5780 1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 0.9660 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 1.8790 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 0.9340 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 -0.9250 -0.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3550 -0.9960 0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -2.0230 1.5490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1600 -1.7500 1.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 -2.4510 -1.5280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7980 -0.2520 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1300 -0.7420 -1.4180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7910 0.5670 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 1.4110 1.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 25 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 23 25 2 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 M END > 309-00-2 > -7.33 $$$$ Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 1.9140 1.1500 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -0.0780 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.6760 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 -0.0280 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 1.2100 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.8120 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 2.7510 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 1.2440 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 1.7360 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 0.0480 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -0.4020 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -0.5740 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 -1.5100 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 1.8030 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 3.0280 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 3.5910 -2.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 3.5830 -2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 4.5240 -3.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 2.9350 -2.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 3.3860 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 1.7240 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 1.0830 -1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 1.5160 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -0.1200 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3020 -0.5950 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1440 -0.7080 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.9190 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1000 -2.4120 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5140 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 -3.4570 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.9060 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -2.4290 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 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 2 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 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 22 24 2 0 0 0 0 22 23 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 26 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 > 192-97-2 > -7.8 $$$$ Clc1ccc(Cl)c(c2ccc(Cl)c(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.8960 -1.9280 -1.4140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -0.7120 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 0.4010 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 0.5110 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 1.3780 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 2.2380 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 1.2430 0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 2.4700 1.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.1320 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.0560 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 -1.0150 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -1.5850 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6130 -1.2510 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9910 -2.0030 1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -0.5340 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1730 -0.9010 0.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.4260 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 1.3060 -1.7560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 0.6580 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.7980 -1.9470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -0.8500 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0920 -1.7270 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 38380-02-8 > -7.91 $$$$ c1(cc(cccc4)c4c3)c3Cc2c1cccc2 Tingjun 3D 29 32 0 0 0 0 0 0 0 0 1 V2000 -0.3890 -0.2640 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -1.1850 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 -2.2490 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 -0.7200 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.6230 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -2.6970 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -1.1620 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1810 -1.8720 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 0.2060 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6470 0.5600 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 1.1230 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8020 2.1840 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 0.6810 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 1.6000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 2.6700 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 1.1170 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.9130 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 2.5330 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.5150 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 0.8070 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 -0.4570 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -1.6150 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 -2.5910 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -1.5000 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5940 -2.3960 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.2400 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6830 -0.1710 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 0.9290 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3090 1.9040 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 243-17-4 > -8.04 $$$$ c12c(ccc3c2ccc4c3cccc4)cccc1 Tingjun 3D 30 33 0 0 0 0 0 0 0 0 1 V2000 -1.8620 -0.3940 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 0.9200 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 2.0200 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 3.0320 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.8480 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 2.7560 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 0.5700 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 -0.5680 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -1.8470 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 -2.7550 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -2.0200 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9440 -3.0350 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -0.9200 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.3940 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8040 1.4590 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 2.4980 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1810 1.2340 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8700 2.0750 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.0610 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7500 -0.2340 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -1.1340 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -2.1430 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 1.1330 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2020 2.1400 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 0.0610 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7470 0.2330 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 -1.2340 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 -2.0760 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -1.4580 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -2.4960 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 1 29 2 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 8 1 0 0 0 0 7 14 2 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 13 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 21 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 218-01-9 > -8.06 $$$$ Clc1c(Cl)c(Cl)ccc1c2c(Cl)c(Cl)c(Cl)cc2Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.8610 -0.2320 2.6440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 -0.1860 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 -0.2560 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 -0.3920 2.2810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.2080 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -0.2790 -0.6790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6900 -0.0990 -1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.0600 -2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.0330 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 0.0570 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -0.0680 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 0.0480 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.0970 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -2.6770 -0.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 -0.9700 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -2.3760 0.1700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 0.3060 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2560 0.5590 0.3870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7400 1.4430 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1900 2.4300 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 1.3150 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 2.7760 0.1530 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52663-71-5 > -8.3 $$$$ Clc1c(Cl)cc(Cl)c(c2ccc(Cl)c(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.7790 -2.1370 -1.3430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 -0.8270 -0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 0.3100 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2620 0.5120 -0.1960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.3320 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 2.2120 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.2220 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 2.5210 1.2780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 0.0920 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -0.0590 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 -0.8520 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 -1.3340 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6860 -1.0350 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 -1.6520 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5280 -0.4250 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -0.7080 0.3700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.3740 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0470 1.1360 -1.9690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 0.5540 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.5210 -2.1640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -0.9350 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.8230 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 35065-28-2 > -8.32 $$$$ Clc1c(Cl)c(Cl)c(Cl)c(c2cccc(Cl)c2Cl)c1 Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 3.5280 -2.7020 0.7160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7830 -1.1650 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 0.0260 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -0.0130 0.5590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 1.2410 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 2.7320 0.0890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 1.2510 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 2.7440 -0.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 0.0470 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.0110 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -0.3480 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.5530 -2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -0.4240 -1.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0690 -0.6830 -2.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5510 -0.1660 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6210 -0.2270 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 0.1660 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2150 0.4640 1.9880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.2420 0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 0.6270 2.5380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -1.1540 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8450 -2.0930 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 21 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 55215-18-4 > -8.42 $$$$ c12c3c4c(cc(cccc5)c5c4)c1cccc2ccc3 Tingjun 3D 32 36 0 0 0 0 0 0 0 0 1 V2000 2.0720 0.0010 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 -1.1400 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 -0.7110 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 0.7170 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 1.4290 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.5140 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 0.7150 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 1.3990 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 2.4860 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 0.6970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 1.2380 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -0.6950 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -1.2370 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 -1.3980 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7650 -2.4850 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -0.7150 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 -1.4270 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -2.5110 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 1.1450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 2.3840 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3010 3.2970 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2950 2.4360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 3.4050 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0790 1.2610 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1620 1.3400 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.0020 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.2680 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1570 -1.3550 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -2.4390 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -3.4110 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 -2.3810 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -3.2900 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 2 2 0 0 0 0 1 26 1 0 0 0 0 2 31 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 2 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 > 207-08-9 > -8.49 $$$$ c34cc2cc1ccccc1cc2cc3cccc4 Tingjun 3D 30 33 0 0 0 0 0 0 0 0 1 V2000 2.4420 0.7100 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 1.4070 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 2.4940 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.7190 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.4070 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 2.4950 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4410 0.7100 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 1.3920 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 2.4790 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 0.6880 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8140 1.2260 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -0.7040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8060 -1.2510 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6580 -1.3990 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -2.4870 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4380 -0.7040 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 -1.3880 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 -2.4760 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.6930 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.3890 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 -2.4760 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -0.7040 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.3990 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 -2.4860 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8660 -0.7050 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -1.2510 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 0.6880 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 1.2280 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 1.3920 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6960 2.4790 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 19 1 0 0 0 0 4 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 16 1 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 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 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 > 92-24-0 > -8.6 $$$$ Clc1ccc(Cl)c(c1Cl)c2c(Cl)ccc(Cl)c2Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 4.1240 -1.8290 1.1190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 -0.8170 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.0480 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 0.0720 -0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.8910 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 1.5570 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.8740 -1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 1.9480 -2.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 0.0160 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 -0.8400 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.9200 1.7760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 0.0170 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2750 0.8730 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 1.9500 2.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 0.8850 1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 1.5520 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 0.0410 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 0.0600 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 -0.8160 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1280 -1.8240 -1.1280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 -0.8330 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -1.9040 -1.7860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 38411-22-2 > -8.65 $$$$ c12c(cccc3)c3ccc1cc4c(ccc5c4cccc5)c2 Tingjun 3D 36 40 0 0 0 0 0 0 0 0 1 V2000 1.4380 -0.2150 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -0.3340 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -1.5610 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -2.5120 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 -1.6100 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -2.5660 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 -0.4360 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7820 -0.4750 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0570 0.7860 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 1.6920 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6620 0.8500 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0540 2.1000 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6510 3.0100 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.2110 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 3.2070 0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 1.0760 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 1.2450 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 2.2600 0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 0.1620 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 -1.1330 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7020 -2.2550 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -3.2560 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -2.1140 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 -3.0120 0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -0.8490 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 0.3130 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5340 1.5600 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9870 2.4940 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9240 1.6500 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4010 2.6200 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 0.5030 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7810 0.5740 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0780 -0.7370 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7030 -1.6260 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5360 -1.3040 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -2.3180 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 1 35 2 0 0 0 0 2 3 1 0 0 0 0 2 11 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 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 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 26 2 0 0 0 0 20 21 2 0 0 0 0 20 35 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 33 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 28 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 31 33 2 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 M END > 53-70-3 > -8.66 $$$$ c1(c(cc6)ccc3ccc4ccc5)c3c4c5c2c1c6ccc2 Tingjun 3D 34 39 0 0 0 0 0 0 0 0 1 V2000 0.7080 0.9150 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 2.1440 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 2.1390 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 3.0720 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 0.9360 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6020 0.9630 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 3.3520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 4.3060 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 3.3560 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 4.3110 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 2.1500 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 2.1480 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3600 3.0820 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 0.9490 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 0.9840 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -0.2770 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -1.4750 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6490 -1.4750 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 -2.6920 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4600 -3.6230 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5050 -2.7250 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -3.7090 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.9180 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.3060 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.5460 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -1.5480 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 -0.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -0.2880 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -1.4870 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 -1.4910 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -2.7000 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -3.6290 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4920 -2.7290 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -3.7120 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 2 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 5 1 0 0 0 0 3 4 1 0 0 0 0 5 28 2 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 23 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 33 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 31 2 0 0 0 0 29 30 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 M END > 191-24-2 > -9.03 $$$$ Clc1c(c2cc(Cl)c(Cl)c(Cl)c2Cl)c(Cl)c(Cl)c(Cl)c1Cl Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 -0.5990 -2.5680 -0.8970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 -1.1460 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 0.0090 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 0.0110 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 -0.5080 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -0.8960 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.5330 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -1.1970 2.5960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -0.0400 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -0.0810 0.1910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.4800 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8530 1.0820 -2.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5110 0.5030 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 1.1280 -2.4910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 1.1600 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6120 2.5860 0.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 1.1600 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7630 2.5990 0.8270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5960 0.0020 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3370 -0.0030 -0.0120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 -1.1540 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -2.5930 -0.8440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 2 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 M END > 40186-72-9 > -10.26 $$$$ Tingjun 3D 22 23 0 0 0 0 0 0 0 0 1 V2000 0.6180 -2.5400 0.0310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.1330 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -1.2340 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -2.7670 1.7130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9880 -0.0960 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -0.2200 3.1390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3310 1.1420 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.5510 2.8810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 1.2400 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 2.7710 1.1980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 0.1050 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6570 0.2100 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 0.5170 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 0.7720 -2.2630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 0.6140 -2.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.9840 -3.9110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 0.4110 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 0.4880 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 0.1080 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -0.1280 0.4430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 0.0070 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0050 -0.3700 2.2070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 19 2 0 0 0 0 17 18 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 M END > 52663-77-1 > -10.41 $$$$